[ CAS No. 126-86-3 ] {[proInfo.proName]}

Name: 126-86-3|2,4,7,9-Tetramethyl-5-decyne-4,7-diol|97%
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3d Animation Molecule Structure of 126-86-3

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Quality Control of [ 126-86-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 126-86-3 ]

SDS Specification

Alternatived Products of [ 126-86-3 ]

Product Details of [ 126-86-3 ]

CAS No. :	126-86-3	MDL No. :	MFCD00008942
Formula :	C₁₄H₂₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXOFYPKXCSULTL-UHFFFAOYSA-N
M.W :	226.36	Pubchem ID :	31362
Synonyms :

Calculated chemistry of [ 126-86-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.97
TPSA :	40.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.446 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.129 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.61 mg/ml ; 0.00711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.76

Safety of [ 126-86-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P264-P280-P314-P337+P313	UN#:	N/A
Hazard Statements:	H319-H373	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 126-86-3 ]

* 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.

Upstream synthesis route of [ 126-86-3 ]
Downstream synthetic route of [ 126-86-3 ]

[ 126-86-3 ] Synthesis Path-Upstream 1~4

1
[ 108-10-1 ]
[ 74-86-2 ]
[ 126-86-3 ]

Yield	Reaction Conditions	Operation in experiment
84.1%	With potassium hydroxide In cyclohexane at 40 - 45℃; for 5.5 h; Autoclave; Inert atmosphere	The concentrated alkali liquor in Example 1 was dehydrated under reduced pressure to obtain 14 g of a paste.The paste was mixed with 10 g of a novel complex catalyst, 100 g of methyl isobutyl ketone, 40 g of cyclohexane, and 31 g of diethylene glycol divinyl ether distilled in Example 1, and put into a 500-mL autoclave.Replace air with nitrogen, control temperature 40~45°C, pass acetylene into the reaction system for acetylene reaction, keep the system pressure no higher than 0.1MPa,When 11.7 g of acetylene was passed, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this point, the reaction had been completed for 5.5 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker and 10 g of deionized water was added to the beaker. The system was divided into two layers.26 g of concentrated lye containing lower lye was separated and transferred to a 250 mL beaker. The organic layer was neutralized with 20percent phosphoric acid solution to pH 6-7. The brine was separated to obtain 190 g of organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 17 g of the semi-finished acetylene glycol product of Example 1 was introduced. 37 g of cyclohexane was distilled out at normal pressure and distilled under reduced pressure.At a vacuum of -0.098 MPa, 1.5 g of a low-boiling substance was obtained at 60C, 31 g of a fore fraction was obtained at 60 to 90C, and 28 g of diethylene glycol divinyl ether was obtained at 90 to 120C.120 g of the acetylene glycol semi-finished product was obtained at 120 to 150° C., and 85.5 g of the acetylene glycol product was collected at 150 to 155° C. The heating was stopped, and the temperature was lowered to room temperature. 2 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 84.1percent. Weigh 20g of potassium hydroxide and 200 diethylene glycol divinyl ether in a 500mL three-necked flask, heat to 60°C to stir the reaction, and stop the reaction when potassium hydroxide is completely dissolved.The above-prepared complex catalyst is weighed out by weighing 50 g with 100 g of methyl isobutyl ketone, 50 g of cyclohexane, and put into a 500-mL high-pressure experimental kettle to make a bottom, nitrogen is substituted for air, and the temperature is controlled at 40-45° C.Acetylene was introduced into the reaction system for acetylene reaction to maintain the pressure of the system not higher than 0.1 MPa. When acetylene was introduced to 10.4 g, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this time, the reaction had been performed for 6 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker. 10 g of deionized water was added to the beaker, and the system was divided into two layers. The concentrated lye containing 23 g of the lower oxime was separated and transferred to a 250 mL beaker. The organic layer was neutralized to pH 6~7 with a 20percent phosphoric acid solution, and the brine layer was separated to obtain 185 g of an organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 46 g of cyclohexane was distilled off at normal pressure, followed by distillation under reduced pressure. At a pressure of -0.098 MPa, 1 g of a low-boiling substance was obtained at 60C, 18 g of a fore fraction was obtained at 60 to 90C, and 31 g of diethylene glycol divinyl ether was obtained at 90 to 120C.A acetylene glycol semi-finished product of 17 g was obtained at 120 to 150° C., 69 g of acetylene glycol product was collected at 150 to 155° C., heating was stopped, and the temperature was lowered to normal temperature, and 3 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 76.3percent.

Reference： [1] Patent: CN107963960, 2018, A, . Location in patent: Paragraph 0058; 0059

2
[ 108-10-1 ]
[ 74-86-2 ]
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1] Patent: US2163720, 1937, ,
[2] Patent: US2163720, 1937, ,

3
[ 108-10-1 ]
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1] Patent: US2163720, 1937, ,
[2] Patent: US2163720, 1937, ,

4
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1] Ricerca Scientifica, 1956, vol. 26, p. 1525

[ 126-86-3 ] Synthesis Path-Downstream 1~17

1
[ 126-86-3 ]
[ 100912-23-0 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 1793
Chem.Abstr.,1958

2
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1]Ricerca Scientifica,1956,vol. 26,p. 1525

3
[ 108-10-1 ]
[ 74-86-2 ]
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1]Patent: US2163720,1937,

4
[ 108-10-1 ]
[ 107-54-0 ]
[ 126-86-3 ]

Reference： [1]Patent: US2163720,1937,

5
[ 126-86-3 ]
[ 92318-61-1 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2398 - 2402

6
[ 126-86-3 ]
[ 17913-76-7 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2398 - 2402

7
[ 126-86-3 ]
[ 149079-55-0 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2398 - 2402

10
[ 108-10-1 ]
calcium carbide [ No CAS ]
[ 126-86-3 ]

Reference： [1]Patent: US2250445,1938,

11
sodium salt of 2.4-dimethyl-hexyn-⁽⁵⁾-ol-⁽⁴⁾ [ No CAS ]
[ 126-86-3 ]

Reference： [1]Patent: US2162676,1936,

12
[ 60-29-7 ]
[ 107-54-0 ]
sodium [ No CAS ]
[ 126-86-3 ]
[ 3329-48-4 ]

Reference： [1]Ricerca Scientifica,1956,vol. 26,p. 1525

13
[ 126-86-3 ]
Ni(1,5,9-cyclododecatriene) [ No CAS ]
[ 175728-88-8 ]

Reference： [1]Organometallics,1996,vol. 15,p. 2314 - 2319

14
[ 1295-35-8 ]
[ 126-86-3 ]
[ 175728-89-9 ]

Reference： [1]Organometallics,1996,vol. 15,p. 2314 - 2319

15
[ 12130-66-4 ]
[ 126-86-3 ]
[ 175728-91-3 ]

Reference： [1]Organometallics,1996,vol. 15,p. 2314 - 2319

16
[ 126-86-3 ]
[ 1423124-94-0 ]

Yield	Reaction Conditions	Operation in experiment
99%	With hydrazine hydrate; In ethanol; at 20 - 80℃; for 24.0h;	2,4,7,9-tetramethyl-5-yne-4,7-decanediol (1.13 g, 5 mmol), hydrazine mass percentage concentrationThe reaction was heated to 80 C for 24 hours. The reaction was stopped, the reaction was cooled to room temperature, and the ethanol was distilled off under reduced pressure. The reaction mixture was cooled to 80 C, , With 10 ml of dichloromethane dissolved, 5 ml of water 2 washing, drying at room temperature with anhydrous sodium sulfate 2h, filter desiccant, the solvent evaporated to get viscous liquid (Z) -2,4,7,9- 4,7-decanediol; dissolving the viscous liquid with 2 mL of methylene chloride, over a silica gel column, eluting with methylene chloride / ethyl acetate (4/1 by volume)To give (Z) -2,4,7,9-tetramethyl-5-ene-4,7-decanediol as a pure product1.06 g, yield 99%.
227 mg	With [1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene]copper(I) tert-butoxide; tert-butyl alcohol; In toluene; at 40℃; for 8.0h;Inert atmosphere; Glovebox;	General procedure: 4.4 General procedure for the reduction of internal alkynes In a nitrogen-filled glovebox, a 1-dram vial was charged with a stir bar followed by the alkyne (1.00equiv, 1.00mmol), PMHS 8 (2.00equiv, 120mg, 2.00mmol), and tert-butanol (2.50equiv, 185mg, 2.50mmol). This mixture was diluted in toluene (2mL) before adding IPrCuOt-Bu 14 (0.020equiv, 11mg, 0.020mmol). The reaction mixture was stirred at 40C until complete conversion of the starting material was achieved (8h). The mixture was then diluted with hexanes (20mL), and filtered through a silica gel plug using a 1:1 ethyl acetate/hexane solution (100mL). The filtrate was concentrated under vacuum, and the crude reaction products were purified using a 10g silica gel column (see selected examples below for mobile phase used). 4.4.1.1 (Z)-2,4,7,9-Tetramethyldec-5-ene-4,7-diol (47) Compound was isolated as a white solid (227 mg, 99% yield) after a THF/NaOH workup followed by silica gel chromatography (0-40% ethyl acetate/hexanes over eight column volumes). 1H NMR (300 MHz, CDCl3) delta 5.30 (s, 2H), 4.32 (s, 2H), 1.83 (qt, J=12.9, 6.4 Hz, 2H), 1.51 (d, J=6.0 Hz, 4H), 1.34 (s, 6H), 0.96 (d, 4.7 Hz, 6H), 0.94 (d, J=6.6, 6H). 13C NMR (126 MHz, CDCl3) delta 135.4, 74.1, 52.8, 31.0, 24.9, 24.8, 24.7. HRMS calculated for [M+Na]+ 251.1987, found 251.1991. FTIR (neat, cm-1): 3219 (br), 3004 (w), 2954 (s), 1158 (s).

Reference： [1]Organic Letters,2013,vol. 15,p. 1112 - 1115
[2]Patent: CN105439817,2016,A .Location in patent: Paragraph 0037; 0038; 0039
[3]Tetrahedron,2014,vol. 70,p. 4219 - 4231

17
[ 108-10-1 ]
[ 74-86-2 ]
[ 126-86-3 ]

Yield	Reaction Conditions	Operation in experiment
84.1%	With potassium hydroxide; In cyclohexane; at 40 - 45℃; under 750.075 Torr; for 5.5h;Autoclave; Inert atmosphere;	The concentrated alkali liquor in Example 1 was dehydrated under reduced pressure to obtain 14 g of a paste.The paste was mixed with 10 g of a novel complex catalyst, 100 g of methyl isobutyl ketone, 40 g of cyclohexane, and 31 g of diethylene glycol divinyl ether distilled in Example 1, and put into a 500-mL autoclave.Replace air with nitrogen, control temperature 40~45C, pass acetylene into the reaction system for acetylene reaction, keep the system pressure no higher than 0.1MPa,When 11.7 g of acetylene was passed, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this point, the reaction had been completed for 5.5 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker and 10 g of deionized water was added to the beaker. The system was divided into two layers.26 g of concentrated lye containing lower lye was separated and transferred to a 250 mL beaker. The organic layer was neutralized with 20% phosphoric acid solution to pH 6-7. The brine was separated to obtain 190 g of organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 17 g of the semi-finished acetylene glycol product of Example 1 was introduced. 37 g of cyclohexane was distilled out at normal pressure and distilled under reduced pressure.At a vacuum of -0.098 MPa, 1.5 g of a low-boiling substance was obtained at 60C, 31 g of a fore fraction was obtained at 60 to 90C, and 28 g of diethylene glycol divinyl ether was obtained at 90 to 120C.120 g of the acetylene glycol semi-finished product was obtained at 120 to 150 C., and 85.5 g of the acetylene glycol product was collected at 150 to 155 C. The heating was stopped, and the temperature was lowered to room temperature. 2 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 84.1%. Weigh 20g of potassium hydroxide and 200 diethylene glycol divinyl ether in a 500mL three-necked flask, heat to 60C to stir the reaction, and stop the reaction when potassium hydroxide is completely dissolved.The above-prepared complex catalyst is weighed out by weighing 50 g with 100 g of methyl isobutyl ketone, 50 g of cyclohexane, and put into a 500-mL high-pressure experimental kettle to make a bottom, nitrogen is substituted for air, and the temperature is controlled at 40-45 C.Acetylene was introduced into the reaction system for acetylene reaction to maintain the pressure of the system not higher than 0.1 MPa. When acetylene was introduced to 10.4 g, the pressure of the system was maintained for 10 min and no longer decreased, and the reaction was stopped. At this time, the reaction had been performed for 6 h.After cooling down to room temperature, the reaction solution in the autoclave was transferred to a 500 mL beaker. 10 g of deionized water was added to the beaker, and the system was divided into two layers. The concentrated lye containing 23 g of the lower oxime was separated and transferred to a 250 mL beaker. The organic layer was neutralized to pH 6~7 with a 20% phosphoric acid solution, and the brine layer was separated to obtain 185 g of an organic phase.The organic phase was transferred to a 250 mL three-necked flask, and 46 g of cyclohexane was distilled off at normal pressure, followed by distillation under reduced pressure. At a pressure of -0.098 MPa, 1 g of a low-boiling substance was obtained at 60C, 18 g of a fore fraction was obtained at 60 to 90C, and 31 g of diethylene glycol divinyl ether was obtained at 90 to 120C.A acetylene glycol semi-finished product of 17 g was obtained at 120 to 150 C., 69 g of acetylene glycol product was collected at 150 to 155 C., heating was stopped, and the temperature was lowered to normal temperature, and 3 g of the high-boiling residue was left in the beaker.The yield of finished acetylenic diol (relative to acetylene) was 76.3%.

Reference： [1]Patent: CN107963960,2018,A .Location in patent: Paragraph 0058; 0059

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H316	Causes mild skin irritation
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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
H350	May cause cancer
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
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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. 126-86-3 ] {[proInfo.proName]}

Quality Control of [ 126-86-3 ]

Related Doc. of [ 126-86-3 ]

Product Details of [ 126-86-3 ]

Calculated chemistry of [ 126-86-3 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 126-86-3 ]

Application In Synthesis of [ 126-86-3 ]

[ 126-86-3 ] Synthesis Path-Upstream 1~4

[ 126-86-3 ] Synthesis Path-Downstream 1~17

Precautionary Statements-General

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