[ CAS No. 39068-88-7 ] {[proInfo.proName]}

Name: 39068-88-7|2,3,4-Trimethoxy-6-methylphenol|97%
Brand: Ambeed
SKU: A271929
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Quality Control of [ 39068-88-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 39068-88-7 ]

Product Details of [ 39068-88-7 ]

CAS No. :	39068-88-7	MDL No. :	MFCD07783663
Formula :	C₁₀H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGNJWQMNCJYWHG-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	12571748
Synonyms :

Calculated chemistry of [ 39068-88-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.91
TPSA :	47.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.74 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.03 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.501 mg/ml ; 0.00253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 39068-88-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39068-88-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 39068-88-7 ]

[ 39068-88-7 ] Synthesis Path-Downstream 1~46

1
[ 50-00-0 ]
[ 19676-64-3 ]
[ 39068-88-7 ]

Reference： [1]Journal of Chemical Research,2009,p. 186 - 187
[2]Chemical and pharmaceutical bulletin,1980,vol. 28,p. 1648 - 1650

2
[ 78-70-6 ]
[ 39068-88-7 ]
[ 84551-67-7 ]
[ 84551-67-7 ]

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate In benzene at 5℃; for 0.5h; Title compound not separated from byproducts;

Reference： [1]Kozhukhova, A. I.; Obol'nikova, E. A.; Kozlova, I. V.; Bekker, A. R.; Filippova, T. M.; Samokhvalov, G. I. [Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 2024 - 2026][Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 11, p. 2292 - 2295]

3
[ 115-18-4 ]
[ 39068-88-7 ]
[ 84551-68-8 ]

Yield	Reaction Conditions	Operation in experiment
51.8%	With boron trifluoride diethyl etherate In benzene at 5℃; for 0.5h;

4
[ 505-32-8 ]
[ 39068-88-7 ]
1-methyl ether of 2,3-dimethoxy-5-methyl-6-phthylylhydroquinone [ No CAS ]
[ 61016-72-6 ]

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate In benzene at 5℃; for 0.5h; Title compound not separated from byproducts;

5
[ 6443-69-2 ]
[ 605-94-7 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
67%	With perchloric acid; dihydrogen peroxide In acetonitrile at 60℃; for 1h;
1: 21% 2: 18%	With sulfuric acid; 3,3-dimethyldioxirane In acetone at 20℃; for 2h;

Reference： [1]Zalomaeva, Olga V.; Evtushok, Vasilii Yu.; Maksimov, Gennadii M.; Maksimovskaya, Raisa I.; Kholdeeva, Oxana A. [Dalton Transactions, 2017, vol. 46, # 16, p. 5202 - 5209]
[2]Adam; Shimizu [Synthesis, 1994, # 6, p. 560 - 562]

7
[ 39068-88-7 ]
[ 82343-06-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction;

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

8
[ 39068-84-3 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; chloroformic acid ethyl ester; triethylamine 1.) THF, 0-5 deg C, 45 min, 2.) THF, water, room temp., 3 h; Yield given. Multistep reaction;
	Multi-step reaction with 3 steps 1: PhNMe₂ / Heating 2: aq. ethanol 3: H₂ / copper chromite / dioxane

Reference： [1]Minami, Norio; Kijima, Shizumasa [Chemical and pharmaceutical bulletin, 1980, vol. 28, # 5, p. 1648 - 1650]
[2]Sato,K. et al. [Bulletin of the Chemical Society of Japan, 1972, vol. 45, p. 3455 - 3457]

9
[ 39068-86-5 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
38.7%	With sodium tetrahydroborate In dimethyl sulfoxide at 100 - 110℃; for 3h;
	With hydrogen In 1,4-dioxane

10
[ 3066-90-8 ]
[ 77-78-1 ]
[ 39727-82-7 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 42.9% 2: 6.4%	With potassium carbonate In acetone for 1.5h; Heating;

11
[ 6443-69-2 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; dihydrogen peroxide; acetic acid
	Multi-step reaction with 2 steps 1: 95 percent / POCl₃ / 5 h / 65 °C 2: aq.H₂SO₄; aq.H₂O₂ / methanol / 10 - 20 °C
	Multi-step reaction with 2 steps 1: trichlorophosphate / 7 h / 5 - 80 °C / Inert atmosphere 2: sodium hydrogen sulfate; dihydrogen peroxide / methanol; water

Stage #1: 3,4,5-trimethoxytoluene Stage #2:

Reference： [1]Sugihara; Watanabe; Kawamatsu; Morimoto [Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120]
[2]Ji, Yafei; Xu, Wanmei; Jin, Wenhu; Weimin, Yue [Synthetic Communications, 2006, vol. 36, # 14, p. 1961 - 1965]
[3]Wang, Jin; Yang, Jian; Yang, Bo; Sun, Jia-Qiang; Yang, Tao [Journal of Chemical Research, 2010, vol. 34, # 12, p. 724 - 725]
[4]Oh, Eun-Taek; Taek Oh, Jung; Koo, Sangho; Jin Kim, Hee; Su, Liang; Yun, Inkyun; Nam, Kyunggu; Min, Jae-Hong; Woo Kim, Joon [European Journal of Organic Chemistry, 2012, # 26, p. 4954 - 4962,9]

Yield	Reaction Conditions	Operation in experiment
	2,3-Dimethoxy-5-methyl-hydrochinon, Dimethylsulfat, K2CO3 in Aceton, 1,5 Std. Kochen;
	Ubichinol-O-ether-ester (XII), A./NaOH;

13
[ 22383-85-3 ]
[ 39068-88-7 ]

Reference： [1]Synthetic Communications,2008,vol. 38,p. 391 - 400
[2]Journal of Organic Chemistry,2014,vol. 79,p. 10820 - 10828
[3]Journal of Chemical Research,2010,vol. 34,p. 724 - 725
[4]Synthetic Communications,2006,vol. 36,p. 1961 - 1965
[5]Journal of Pharmacy and Pharmacology,2007,vol. 59,p. 1703 - 1710

14
[ 39068-88-7 ]
[ 77-78-1 ]
[ 35896-58-3 ]

Reference： [1]Journal of Chemical Research,2009,p. 186 - 187
[2]Synthetic Communications,2006,vol. 36,p. 1961 - 1965

15
[ 39068-88-7 ]
C₁₀H₁₃O₄^(1-)*Na⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride In tetrahydrofuran

Reference： [1]Bovicelli, Paolo [Journal of Pharmacy and Pharmacology, 2007, vol. 59, # 12, p. 1703 - 1710]

16
[ 86-81-7 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 97 percent / hydrazine hydrate; KOH / ethane-1,2-diol / 6 h / 70 - 120 °C 2: 95 percent / POCl₃ / 5 h / 65 °C 3: aq.H₂SO₄; aq.H₂O₂ / methanol / 10 - 20 °C
	Multi-step reaction with 3 steps 1: hydrazine hydrate; potassium hydroxide / ethylene glycol / 5 h / 70 - 150 °C 2: trichlorophosphate / 7 h / 5 - 80 °C / Inert atmosphere 3: sodium hydrogen sulfate; dihydrogen peroxide / methanol; water

Reference： [1]Ji, Yafei; Xu, Wanmei; Jin, Wenhu; Weimin, Yue [Synthetic Communications, 2006, vol. 36, # 14, p. 1961 - 1965]
[2]Wang, Jin; Yang, Jian; Yang, Bo; Sun, Jia-Qiang; Yang, Tao [Journal of Chemical Research, 2010, vol. 34, # 12, p. 724 - 725]

17
[ 39068-88-7 ]
[ 303-98-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C 5: 89 percent / BuLi, p-Me-C₆H₄-SO₂Cl, LiBr 7: Na, EtOH / tetrahydrofuran / Ambient temperature 8: 1.) H(+), 2.) air
	Multi-step reaction with 4 steps 4: 1.) / Li-EtNH₂, 2.) FeCl₃ / 1.) -78 deg C, 2.) ethyl acetate-isopropyl ether
	Multi-step reaction with 5 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 11 h / 0 °C 2.1: iron(III) chloride / dichloromethane / 24 h / 40 °C 3.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 1.5 h / -20 °C 4.1: (1,2-bis(diphenylphosphino)ethane)palladium(II) chloride; lithium triethylborohydride / tetrahydrofuran / 2 h / 20 °C 5.1: ammonium cerium (IV) nitrate; nitric acid / tetrahydrofuran; water; acetonitrile / 0.5 h / 0 °C

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]
[2]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]
[3]Oh, Eun-Taek; Taek Oh, Jung; Koo, Sangho; Jin Kim, Hee; Su, Liang; Yun, Inkyun; Nam, Kyunggu; Min, Jae-Hong; Woo Kim, Joon [European Journal of Organic Chemistry, 2012, # 26, p. 4954 - 4962,9]

18
[ 39068-88-7 ]
[ 64634-91-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C 5: 89 percent / BuLi, p-Me-C₆H₄-SO₂Cl, LiBr 7: Na, EtOH / tetrahydrofuran / Ambient temperature

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

19
[ 39068-88-7 ]
[ 34407-31-3 ]

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

20
[ 39068-88-7 ]
[ 82343-04-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

21
[ 39068-88-7 ]
C₁₃H₁₉BrMgO₆ [ No CAS ]

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

22
[ 39068-88-7 ]
[ 82353-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C 5: 89 percent / BuLi, p-Me-C₆H₄-SO₂Cl, LiBr

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

23
[ 39068-88-7 ]
(E)-4-(3,4-Dimethoxy-2,5-bis-methoxymethoxy-6-methyl-phenyl)-2-methyl-but-2-enal [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

24
[ 39068-88-7 ]
[ 82343-09-7 ]

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

25
[ 39068-88-7 ]
[ 82349-09-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 4: 77 percent / CuCl / tetrahydrofuran / -50 °C 5: 89 percent / BuLi, p-Me-C₆H₄-SO₂Cl, LiBr

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

26
[ 39068-88-7 ]
[ 82343-08-6 ]

Reference： [1]Sato, Kikumasa; Miyamoto, Osamu; Inoue, Seiichi; Yamamoto, Tomoya; Hirasawa, Yukihiko [Journal of the Chemical Society. Chemical communications, 1982, # 3, p. 153 - 154]

27
[ 2103-57-3 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 95.4 percent / 40percent peracetic acid, conc. sulfuric acid / methanol; H₂O / 2 h / 20 °C 2: boric acid, acetic acid, methyl borate, H₂ / 10percent Pd-C / 4 h / 190 °C / 45600 Torr

Reference： [1]Minami, Norio; Kijima, Shizumasa [Chemical and pharmaceutical bulletin, 1980, vol. 28, # 5, p. 1648 - 1650]

28
[ 19676-64-3 ]
[ 39068-88-7 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1972,vol. 45,p. 3455 - 3457

29
[ 3840-31-1 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂ / Pd-C / acetic acid / 2206.5 Torr / Ambient temperature 2: aq. H₂O₂, AcOH, H₂SO₄

Reference： [1]Sugihara; Watanabe; Kawamatsu; Morimoto [Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120]

30
[ 1916-07-0 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: LiAlH₄ / tetrahydrofuran 2: H₂ / Pd-C / acetic acid / 2206.5 Torr / Ambient temperature 3: aq. H₂O₂, AcOH, H₂SO₄
	Multi-step reaction with 2 steps 1: (i) LiAlH₄, THF, (ii) /BRN= 635994/, aq. NaOH 2: aq. H₂O₂, AcOH, H₂SO₄

Reference： [1]Sugihara; Watanabe; Kawamatsu; Morimoto [Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120]
[2]Sugihara; Watanabe; Kawamatsu; Morimoto [Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120]

31
[ 118-41-2 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: HCl 2: LiAlH₄ / tetrahydrofuran 3: H₂ / Pd-C / acetic acid / 2206.5 Torr / Ambient temperature 4: aq. H₂O₂, AcOH, H₂SO₄
	Multi-step reaction with 3 steps 1: HCl 2: (i) LiAlH₄, THF, (ii) /BRN= 635994/, aq. NaOH 3: aq. H₂O₂, AcOH, H₂SO₄

32
[ 13190-97-1 ]
[ 39068-88-7 ]
[ 110582-10-0 ]

Yield	Reaction Conditions	Operation in experiment
51%	With scandium tris(trifluoromethanesulfonate); In nitromethane; hexane; at 50℃; for 16h;Product distribution / selectivity;	Example 5 Preparation of CoQ9 from TMHT and <strong>[13190-97-1]solanesol</strong> In a 50 ml four necked flask equipped with a stirrer, thermometer, gas inlet, and a reflux condenser, under argon atmosphere 0.654 g (96.52 wt%, 1 mmol) of <strong>[13190-97-1]solanesol</strong> were EPO <DP n="12"/>dissolved in 15 ml of n-hexane and the solution was mixed with 1.2 g (5.0 mmol) of 3,4,5- trimethoxy-2-hydroxy-toluene (TMHT) dissolved in 7.6 ml of nitromethane.The catalyst, Sc(OTf)3 (2.5 mg, 0.005 mmol), was then added. The two-phase mixture was heated up to 500C (internal temperature) under stirring (400 rpm). After 16 hours reaction time the mixture was cooled down to room temperature (21C). The hexane layer was separated and washed two times with 4 ml (total 8 ml) of nitromethane. The hexane phase was evaporated and yielded 0.82 g of crude 2,3,4-trimethoxy-6-methyl-5- ((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,l l,15,19,23,27,31,35-nonamethyl-hexatriaconta- 2,6,10,14,18,22,26,30,34-nonaenyl)-phenol as a colorless oil. Purification by column chromatography on 30 g silica (elution with n-hexane/ethyl acetate = 99:1, v/v) yielded 440 mg of a colorless oil which crystallized upon standing; yield 51%, purity 94.6%.
	With bismuth(lll) trifluoromethanesulfonate; In nitromethane; n-heptane; at 50℃; for 12h;Product distribution / selectivity;	Example 9 Preparation of "trimethoxy-CoQ9" In a 100 ml flask equipped with a thermometer, a reflux condenser and a stir bar 2.6O g (12.65 mmol) of 2,3,4-trimethoxy-6-methyl-phenol were dissolved in 13 ml of nitromethane and mixed with 1.65 g (2.53 mmol) of <strong>[13190-97-1]solanesol</strong> solved in 25 ml of heptane. After addition of 1.62 mg (0.0025 mmol) of bismuth trifluoromethane sulfonate to the liquid-liquid two-phase system, the mixture was heated to 50C (internal temperature) for 12 hours. After cooling to room temperature, the layers were separated. The heptane-phase was washed with 5 ml Of CH3NO2. The solution was concentrated in vacuo (40C, 100 -> 10 mbar), and the crude product (2.18 g) was chromatographed over 100 g silica gel in cyclohexane/ethyl acetate (95:5,v/v).After evaporation of the solvent in vacuo 1.39 g of a yellow oil was obtained from the main fraction which was identified to be 2,3,4-trimethoxy-6-methyl-5- ((2E,6E, 1 OE, 14E,22E,26E,30E)-3,7, 11,15,19,23 ,27,31 ,35-nonamethyl-hexatriaconta- 2,6, 10,14,18,22,26,30,34-nonaenyl)-phenol ("trimethoxy-CoQ9").

Reference： [1]Patent: WO2007/17168,2007,A1 .Location in patent: Page/Page column 10-11
[2]Patent: WO2007/17168,2007,A1 .Location in patent: Page/Page column 13

33
3,7,11,15,19,23,27,31,35,39,43-Undecamethyl-1,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaene-3-ol [ No CAS ]
[ 39068-88-7 ]
[ 899809-10-0 ]

Yield	Reaction Conditions	Operation in experiment
46.8%	With bismuth(lll) trifluoromethanesulfonate In nitromethane; n-heptane at 46℃; for 12h;	2; 8 Example 2 Preparation of CoQlO by condensation of IDP with TMHT in heptane/nitromethane in the presence of Bi(OTf)3 and subsequent oxidation. In a 200 ml four necked flask equipped with a KPG-stirrer, thermometer, gas inlet, and a reflux condenser, under argon atmosphere 2.4 mmol (1.68 g) of isodecaprenol (IDP) were dissolved in 25 ml of n-heptane and mixed with 11.8 mmol (2.34 g) of 3,4,5-trimethoxy-2- hydroxytoluene (TMHT) dissolved in 13 ml of nitromethane. The catalyst, Bi(OTf)3 (0.09 mmol), was then added. The two-phase mixture was heated up to 46°C (internal temperature) under stirring (450 rpm). After 12 hours reaction time the mixture was cooled down to room temperature (210C). The heptane layer was separated and washed two times with 10 ml (total 20 ml) of nitromethane. The heptane phase was evaporated (2.4 g crude product, yield 46.8%). Oxidation of a sample according to Example 3 (below) gave an E/Z ratio of CoQ 10 of 96:4. Example 8 Preparation of CoQlO In a 100 ml flask equipped with a thermometer, a reflux condenser and a stir bar 2.41 g (11.75 mmol) of 2,3,4-trimethoxy-6-methylphenol (TMMP) were dissolved in 13 ml of nitromethane and mixed with 1.84 g (2.35 mmol) of isodecaprenol solved in 25 ml of heptane. After addition of 1.39 mg (0.002 mmol) bismuth trifluoromethane sulfonate to the liquid-liquid two-phase system, the mixture was heated to 460C (internal temperature) for 12 hours. After cooling to room temperature, the layers were separated. The orange solution was concentrated in vacuo (40°C, 100 -> 10 mbar). The crude product (2.38 g) was analyzed by HPLC to contain: 15.9 % TMMP; 40.7 % 3-((2E/Z,6E,10E,14E,18E,- 22E, 26E,30E,34E)-3,7,l l,15,19,23,27,31,35,39-decamethyl-tetraconta- 2,6,10,14,18,22,26,30,34,38-decacaenyl)-4,5,6-trimethoxy-2-methyl-phenol ("trimethoxy- CoQlO"). The conversion of isodecaprenol was 100 %, and the yield of "trimethoxy- CoQlO" 46.8 % (E:Z = 96.4).

Reference： [1]Current Patent Assignee: KONINKLIJKE DSM N.V. - WO2007/17168, 2007, A1 Location in patent: Page/Page column 9; 12

34
[ 39068-88-7 ]
[ 918799-14-1 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine In dichloromethane at 10 - 20℃; for 2h;	5; 6 EXAMPLE-5Preparation of Novel Grignard Reagent of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxyethoxylmethyl ether of the Formula IIa 2,3,4 trimethoxy-6-methyl-phenol compound of formula 15, (2.42 g) was taken in methylene dichloride 15 ml and treated with bromine 1.96 g at 10-20° C. The reaction was quenched in water after 2 hours and extracted in methylene dichloride. The methylene chloride layer was evaporated. The concentrated mass was added to hexane to precipitate out the solid of 2,3,4 trimethoxy-5 bromo-6-methyl-phenol (3.22 g) of formula 16. The bromo phenol of formula 16 was dissolved in toluene and treated with 0.513 g sodium hydride (60% suspension) in toluene at 0 to -5° C. Methoxyethoxy methyl chloride (1.59 g) was added at 5 to 10° C. The temperature was slowly raised to room temperature and maintained for 2 hrs. The reaction was quenched in water and the toluene layer separated. The organic layer was distilled under vacuum to obtain 4.03 g of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxyethoxylmethyl ether compound of the formula 17. The compound of formula 17 was reacted with magnesium (0.35 g) in tetrahydrofuran, at ambient temperature, in presence of a pinch of iodine, to form the Grignard reagent of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxyethoxylmethyl ether of the formula IIa.1H-NMR (300 MHz, CDCl3, 2.33 (3H, -CH3), 3.38-3.94 (18H, -OCH2O-, -CH2CH2O-, -OCH3); EXAMPLE 6Preparation of Novel Grignard Reagent of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxyethoxylmethyl ether of the Formula IIa. 2,3,4 trimethoxy-6-methyl-phenol compound of formula 15, 2.42 g was taken in methylene dichloride (15 ml) and treated with bromine (1.96 g) at 10 to 20° C. The reaction was quenched in water after 2 hours and extracted in methylene dichloride. The methylene chloride layer was evaporated. The concentrated mass was added to hexane to precipitate out the solid of 2,3,4 trimethoxy-5 bromo-6-methyl-phenol (3.22 g) of formula 16. The bromo phenol of formula 16 was dissolved in methanol and treated with sodium methoxide (0.75 g) at 5-10° C. Methoxyethoxy methyl chloride (1.59 g) was added at 5° C. to 10° C. and the temperature was raised to room temperature and maintained for 8 hrs. The reaction was quenched in water and extracted in diisopropyl ether. The solvent was distilled under vacuum to obtain 4.0 g of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxyethoxylmethyl ether compound of the formula 17. The compound of formula 17 was reacted with magnesium (0.35 g) in tetrahydrofuran, at ambient temperature, in presence of a pinch of iodine, to form the Grignard reagent of 2,3,4-trimethoxy-5-bromo-6-methyl-hydroquinone-1-methoxy-ethoxylmethyl ether of the formula IIa. 1H-NMR (300 MHz, CDCl3, 2.33 (3H, -CH3), 3.38-3.94 (18H, -OCH2O-, -OCH2CH2O-, -OCH3)

Reference： [1]Current Patent Assignee: PIRAMAL ENTERPRISES LIMITED - US2008/200732, 2008, A1 Location in patent: Page/Page column 16

35
[ 39068-88-7 ]
C₁₀H₁₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,2-diphenyl-1-(2,4,6-trinitrophenyl)hydrazyl at 24.84℃;

Reference： [1]Foti, Mario C.; Daquino, Carmelo [Chemical Communications, 2006, # 30, p. 3252 - 3254]

Yield	Reaction Conditions	Operation in experiment
	at 24.84℃;

37
[ 3066-90-8 ]
[ 74-88-4 ]
[ 39727-82-7 ]
[ 39068-88-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 23% 2: 1.4%	Stage #1: 2,3-dimethoxy-5-methylbenzene-1,4-diol With caesium carbonate In acetone at 60℃; Inert atmosphere; Stage #2: methyl iodide In acetone for 3h; Reflux; Stage #3: With hydrogenchloride In water

Reference： [1]Location in patent: experimental part Foti, Mario C.; Daquino, Carmelo; Mackie, Iain D.; DiLabio, Gino A.; Ingold [Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9270 - 9282]

38
[ 39068-88-7 ]
1-(benzenesulfonyl)-4-(3-isopropoxy-2-methyl-4,5,6-trimethoxyphenyl)-2-methylbut-2-ene [ No CAS ]
(Z)-1-(benzenesulfonyl)-4-(3-isopropoxy-2-methyl-4,5,6-trimethoxyphenyl)-2-methylbut-2-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 11 h / 0 °C 2.1: iron(III) chloride / dichloromethane / 24 h / 40 °C

Reference： [1]Oh, Eun-Taek; Taek Oh, Jung; Koo, Sangho; Jin Kim, Hee; Su, Liang; Yun, Inkyun; Nam, Kyunggu; Min, Jae-Hong; Woo Kim, Joon [European Journal of Organic Chemistry, 2012, # 26, p. 4954 - 4962,9]

39
[ 39068-88-7 ]
4-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyl-1-(3-isopropoxy-2-methyl-4,5,6-trimethoxyphenyl)tetraconta-2,6,10,14,18,22,26,30,34,38-decaene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 11 h / 0 °C 2.1: iron(III) chloride / dichloromethane / 24 h / 40 °C 3.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 1.5 h / -20 °C

40
[ 39068-88-7 ]
3,7,11,15,19,23,27,31,35,39-decamethyl-1-(3-isopropoxy-2-methyl-4,5,6-trimethoxyphenyl)tetraconta-2,6,10,14,18,22,26,30,34,38-decaene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 11 h / 0 °C 2.1: iron(III) chloride / dichloromethane / 24 h / 40 °C 3.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 1.5 h / -20 °C 4.1: (1,2-bis(diphenylphosphino)ethane)palladium(II) chloride; lithium triethylborohydride / tetrahydrofuran / 2 h / 20 °C

41
[ 39068-88-7 ]
(E)-1-(benzenesulfonyl)-4-(3-ethoxy-2-methyl-4,5,6-trimethoxyphenyl)-2-methylbut-2-ene [ No CAS ]
(Z)-1-(benzenesulfonyl)-4-(3-ethoxy-2-methyl-4,5,6-trimethoxyphenyl)-2-methylbut-2-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium hydroxide / water; acetone / 1 h / 0 °C 1.2: 8 h / 0 °C 2.1: zinc(II) chloride / dichloromethane / 24 h / 40 °C

42
[ 39068-88-7 ]
[ 75-26-3 ]
2-isopropoxy-3,4,5-trimethoxy-1-methylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	Stage #1: 2,3,4-trimethoxy-6-methylphenol With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h; Stage #2: isopropyl bromide In N,N-dimethyl-formamide at 0℃; for 11h;

43
[ 64-67-5 ]
[ 39068-88-7 ]
2-ethoxy-3,4,5-trimethoxy-1-methylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	Stage #1: 2,3,4-trimethoxy-6-methylphenol With sodium hydroxide In water; acetone at 0℃; for 1h; Stage #2: diethyl sulfate In water; acetone at 0℃; for 8h;

44
[ 39068-88-7 ]
[ 107-21-1 ]
C₁₁H₁₄O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With bis-[(trifluoroacetoxy)iodo]benzene In dichloromethane at 0 - 20℃; for 2h;

Reference： [1]Sulake, Rohidas S.; Jiang, Yan-Feng; Lin, Hsiao-Han; Chen, Chinpiao [Journal of Organic Chemistry, 2014, vol. 79, # 22, p. 10820 - 10828]

45
[ 67-56-1 ]
[ 39068-88-7 ]
2,3,4,4-tetramethoxy-6-methylcyclohexa-2,5-dienone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With [bis(acetoxy)iodo]benzene at 0 - 20℃; for 1h;

Reference： [1]Sulake, Rohidas S.; Jiang, Yan-Feng; Lin, Hsiao-Han; Chen, Chinpiao [Journal of Organic Chemistry, 2014, vol. 79, # 22, p. 10820 - 10828]

46
[ 39068-88-7 ]
[ 540-51-2 ]
4-(2-bromoethoxy)-2,3,4-trimethoxy-6-methylcyclohexa-2,5-dienone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With [bis(acetoxy)iodo]benzene; potassium carbonate In dichloromethane at 0 - 30℃; for 0.5h;

Reference： [1]Sulake, Rohidas S.; Jiang, Yan-Feng; Lin, Hsiao-Han; Chen, Chinpiao [Journal of Organic Chemistry, 2014, vol. 79, # 22, p. 10820 - 10828]

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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
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H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 39068-88-7 ] {[proInfo.proName]}

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[ 39068-88-7 ] Synthesis Path-Downstream 1~46

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