[ CAS No. 3587-64-2 ] {[proInfo.proName]}

Name: 3587-64-2|1-Methoxy-2-methyl-2-propanol|95%
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SKU: A296401
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Quality Control of [ 3587-64-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3587-64-2 ]

SDS Specification

Alternatived Products of [ 3587-64-2 ]

Product Details of [ 3587-64-2 ]

CAS No. :	3587-64-2	MDL No. :	MFCD03701584
Formula :	C₅H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXUXZWFVAPTPAG-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	77137
Synonyms :

Calculated chemistry of [ 3587-64-2 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.43
TPSA :	29.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	45.5 mg/ml ; 0.437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	68.8 mg/ml ; 0.66 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	26.9 mg/ml ; 0.258 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 3587-64-2 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3587-64-2 ]

* 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 [ 3587-64-2 ]
Downstream synthetic route of [ 3587-64-2 ]

[ 3587-64-2 ] Synthesis Path-Upstream 1~14

1
[ 558-30-5 ]
[ 67-56-1 ]
[ 3587-64-2 ]

Yield	Reaction Conditions	Operation in experiment
40%	at 50℃; for 24 h;	General procedure: Typically, the required amount of catalyst (0.037 mmol of Zr)was added to a round-bottom flask (25 mL). To remove absorbedwater in the catalysts, the MOFs were pre-treated by heating themat 150C under vacuum overnight. The required amount of alco-hol was introduced (5 mL) into the flask and the system sonicatedfor 15 min. After this time, the epoxide was added (1 mmol). Sub-sequently, the reaction mixture was placed in a preheated bath bathat the required temperature (i.e. 50C) and stirred magnetically.In the case of amine after the activation of the catalyst, acetoni-trile (2.5 mL) was added as solvent, the catalyst was sonicated andfinally, the amine (1.0 mmol) and the styrene oxide (1.0 mmol)were added. At the end of the reaction the catalyst was exhaustivelywashed with methanol to recover most of the adsorbed product.Product isolation was carried out by purification with flash col-umn chromatography on silica gel using hexane: dichloromethaneas eluent. The course of the reaction was periodically followed byextracting aliquots of the reaction mixture with a syringe, dilutingin methanol and injecting the mixture immediately in GC (6890Network GC system Agilent technologies) and using a calibrationplot to determine the product concentration.

Reference： [1] Journal of Molecular Catalysis A: Chemical, 2016, vol. 425, p. 332 - 339
[2] Patent: US2886600, 1957, ,
[3] Journal of Molecular Structure, 1991, vol. 243, p. 111 - 122
[4] Patent: US2886600, 1957, ,

2
[ 558-42-9 ]
[ 3587-64-2 ]

Reference： [1] Patent: US5663200, 1997, A,

3
[ 558-42-9 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1] Journal of the American Chemical Society, 1953, vol. 75, p. 155,157

4
[ 186581-53-3 ]
[ 558-43-0 ]
[ 22665-67-4 ]
[ 3587-64-2 ]

Reference： [1] Journal of Physical Organic Chemistry, 1995, vol. 8, # 2, p. 121 - 126

5
[ 558-30-5 ]
[ 67-56-1 ]
[ 22665-67-4 ]
[ 3587-64-2 ]

Reference： [1] Inorganic Chemistry, 2016, vol. 55, # 3, p. 1076 - 1088
[2] Journal of the American Chemical Society, 1936, vol. 58, p. 671
[3] Journal of the American Chemical Society, 1936, vol. 58, p. 671
[4] Chemistry - A European Journal, 2014, vol. 20, # 46, p. 14976 - 14980

6
[ 26196-04-3 ]
[ 3587-64-2 ]

Reference： [1] Chemische Berichte, 1993, vol. 126, # 5, p. 1127 - 1130

7
[ 6290-49-9 ]
[ 74-88-4 ]
[ 3587-64-2 ]

Reference： [1] Chemische Berichte, 1993, vol. 126, # 5, p. 1127 - 1130

8
[ 5878-19-3 ]
[ 2999-74-8 ]
[ 3587-64-2 ]

Reference： [1] Journal of the American Chemical Society, 1992, vol. 114, # 5, p. 1778 - 1784

9
[ 6290-49-9 ]
[ 3587-64-2 ]

Reference： [1] Chem. Zentralbl., 1918, vol. 89, # I, p. 1144

10
[ 558-30-5 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1] Zhurnal Obshchei Khimii, 1944, vol. 14, p. 1039,1041[2] Chem.Abstr., 1946, p. 7153

11
[ 558-43-0 ]
[ 77-78-1 ]
[ 3587-64-2 ]

Reference： [1] Journal of the Chemical Society, 1957, p. 2987,2991

12
[ 107-30-2 ]
[ 67-64-1 ]
[ 3587-64-2 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1967, vol. 704, p. 120 - 125
[2] Journal fuer Praktische Chemie (Leipzig), 1965, vol. 28, p. 13 - 20

13
[ 917-64-6 ]
[ 3938-96-3 ]
[ 3587-64-2 ]

Reference： [1] Canadian Journal of Chemistry, 1964, vol. 42, p. 990 - 1004

14
[ 558-30-5 ]
[ 67-56-1 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1] Journal of the Chemical Society, 1959, p. 1338,1343
[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1955, vol. 28, p. 556,558[3] Chem.Abstr., 1956, p. 4003

[ 3587-64-2 ] Synthesis Path-Downstream 1~69

1
[ 558-30-5 ]
[ 67-56-1 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1]Journal of the Chemical Society,1959,p. 1338,1343

2
[ 558-30-5 ]
[ 67-56-1 ]
[ 22665-67-4 ]
[ 3587-64-2 ]

Reference： [1]Inorganic Chemistry,2016,vol. 55,p. 1076 - 1088
[2]Journal of the American Chemical Society,1936,vol. 58,p. 671
[3]Journal of the American Chemical Society,1936,vol. 58,p. 671
[4]Chemistry - A European Journal,2014,vol. 20,p. 14976 - 14980
[5]Journal of Catalysis,2019,vol. 370,p. 46 - 54
[6]ChemCatChem,2020

3
[ 558-30-5 ]
[ 67-56-1 ]
[ 3587-64-2 ]

Yield	Reaction Conditions	Operation in experiment
40%	With zirconium terephthalate UiO-66-Br; at 50℃; for 24h;	General procedure: Typically, the required amount of catalyst (0.037 mmol of Zr)was added to a round-bottom flask (25 mL). To remove absorbedwater in the catalysts, the MOFs were pre-treated by heating themat 150C under vacuum overnight. The required amount of alco-hol was introduced (5 mL) into the flask and the system sonicatedfor 15 min. After this time, the epoxide was added (1 mmol). Sub-sequently, the reaction mixture was placed in a preheated bath bathat the required temperature (i.e. 50C) and stirred magnetically.In the case of amine after the activation of the catalyst, acetoni-trile (2.5 mL) was added as solvent, the catalyst was sonicated andfinally, the amine (1.0 mmol) and the styrene oxide (1.0 mmol)were added. At the end of the reaction the catalyst was exhaustivelywashed with methanol to recover most of the adsorbed product.Product isolation was carried out by purification with flash col-umn chromatography on silica gel using hexane: dichloromethaneas eluent. The course of the reaction was periodically followed byextracting aliquots of the reaction mixture with a syringe, dilutingin methanol and injecting the mixture immediately in GC (6890Network GC system Agilent technologies) and using a calibrationplot to determine the product concentration.

Reference： [1]Journal of Molecular Catalysis A: Chemical,2016,vol. 425,p. 332 - 339
[2]Journal of Molecular Structure,1991,vol. 243,p. 111 - 122
[3]Patent: US2886600,1957,

4
[ 558-30-5 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1]Zhurnal Obshchei Khimii,1944,vol. 14,p. 1039,1041
Chem.Abstr.,1946,p. 7153

5
[ 558-42-9 ]
[ 124-41-4 ]
[ 3587-64-2 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 155,157

6
[ 6290-49-9 ]
[ 3587-64-2 ]

Reference： [1]Chemisches Zentralblatt,1918,vol. 89,p. 1144

7
[ 3587-64-2 ]
[ 108-24-7 ]
[ 89794-98-9 ]

Reference： [1]Patent: US2886600,1957,

8
[ 3587-64-2 ]
[ 75-36-5 ]
[ 89794-98-9 ]

Reference： [1]Suomen Kemistilehti B,1959,vol. 32,p. 24

9
[ 558-43-0 ]
[ 77-78-1 ]
[ 3587-64-2 ]

Reference： [1]Journal of the Chemical Society,1957,p. 2987,2991

10
[ 917-64-6 ]
[ 3938-96-3 ]
[ 3587-64-2 ]

Reference： [1]Canadian Journal of Chemistry,1964,vol. 42,p. 990 - 1004

11
[ 107-30-2 ]
[ 67-64-1 ]
[ 3587-64-2 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1967,vol. 704,p. 120 - 125
[2]Journal fur praktische Chemie (Leipzig 1954),1965,vol. 28,p. 13 - 20

12
[ 26196-04-3 ]
[ 3587-64-2 ]

Reference： [1]Chemische Berichte,1993,vol. 126,p. 1127 - 1130

13
[ 5878-19-3 ]
[ 2999-74-8 ]
[ 3587-64-2 ]

Reference： [1]Journal of the American Chemical Society,1992,vol. 114,p. 1778 - 1784

14
[ 6290-49-9 ]
[ 74-88-4 ]
[ 3587-64-2 ]

Reference： [1]Chemische Berichte,1993,vol. 126,p. 1127 - 1130

15
[ 186581-53-3 ]
[ 558-43-0 ]
[ 22665-67-4 ]
[ 3587-64-2 ]

Reference： [1]Journal of Physical Organic Chemistry,1995,vol. 8,p. 121 - 126

18
[ 7601-90-3 ]
[ 3587-64-2 ]
[ 78-84-2 ]

Reference： [1]Journal of the Chemical Society,1957,p. 2987,2991
[2]Journal of the Chemical Society,1957,p. 2987,2991

19
[ 1118-71-4 ]
[ 3587-64-2 ]
C₁₆H₃₁O₄Zn [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
> 98%		In this example, a Zn-ligand complex 1 was synthesized via the following reaction: Into a 100 mL reaction bottle was prepared and, in a low temperature inert environment, hexane (20.0 mL) was added, then a 1.0 M ZnEt2/hexane solution (10.0 mL) was added, and then CH3OCH2C(CH3)2OH ligand (1.16 mL) was added. The resulting mixture was reacted at 0 C. for about 2 hours. Next, the resulting solution was added with DPM (dipivaloylmethane) (2.0 mL) at a low temperature, and the reaction was continued for 3 hours. Next, the solution was dried to obtain a white solid product 1 with a yield >98%. 1H NMR, C6D6, 200 MHz: 5.84 (s, 1H), 3.06 (s, 3H), 2.94 (s, 2H), 1.23 (s, 18H), 1.11 (s, 6H). The complex 1 was subjected to a thermogravimetric analysis (TGA) at a heating rate of 10 C./min, and the result indicates that the complex 1 has a thermal pyrolysis temperature of about 148 C. in air.

Reference： [1]Patent: US2006/198957,2006,A1 .Location in patent: Page/Page column 2

20
[ 558-42-9 ]
[ 3587-64-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium methylate; In methanol;	87a 1-Methoxy-2-methyl-2-propanol 10.8 g (0.1 mol) of 1-chloro-2-methyl-2-propanol (Lancaster Synthesis, Bischheim, France) in 30 ml of methanol is treated, under argon, with 20.4 ml of a solution of sodium methoxide (110 mmol; 1.1 equivalents) in methanol, and the mixture is boiled under reflux for 2.5 h. After the reaction has ended, the precipitate is filtered off and the solvent is distilled off via a Vigreux column, and the residue is distilled at standard pressure, yielding the title compound: 1 -H-NMR (200 MHz; CDCl3)=3.33/s (3H); 3.15/s (2H); 1.13/s (6H). FAB-MS (M+H)+ =105. [see, also Amer., Soc. 75, 155 (1953)].

Reference： [1]Patent: US5663200,1997,A

21
[ 3587-64-2 ]
[ 32315-10-9 ]
[ 50782-63-3 ]

Yield	Reaction Conditions	Operation in experiment
	In pyridine;	87b (1,1-Dimethyl-2-methoxy)ethyl chloroformate 770 mg (2.59 mmol) of bis(trichloromethyl) carbonate (triphosgene; Fluka, Buchs, Switzerland) is dissolved, at RT, in 25 ml of ether, and this solution is treated with 737 mg (7.07 mmol) of 1-methoxy-2-methyl-2-propanol dissolved in a little ether. The solution is cooled in an ice bath and slowly treated with 0.67 ml (8.48 mmol) of pyridine in 3 ml of ether. After the addition has ended, the ice bath is removed and the mixture is subsequently stirred at RT for 1 h. The reaction mixture is filtered through wadding and the solvent is distilled off at RT. The crude product (title compound) is subjected to further processing without purification. IR (CH2 Cl2): inter alia: 1780, 1210, 1198, 1145 and 1120 cm-1.

Reference： [1]Patent: US5663200,1997,A

22
tris(dimethylamido)gallium dimer [ No CAS ]
[ 3587-64-2 ]
[ 7732-18-5 ]
gallium(III) oxide [ No CAS ]

Reference： [1]Dalton Transactions,2008,p. 591 - 595

23
[ 3587-64-2 ]
[ 3385-78-2 ]
indium(III) oxide [ No CAS ]

Reference： [1]Inorganic Chemistry,2007,vol. 46,p. 9473 - 9480

24
[ 3587-64-2 ]
[ 1115-99-7 ]
gallium(III) oxide [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 1787 - 1796

25
[ 3587-64-2 ]
[ 1070-89-9 ]
[ 7787-60-2 ]
[ 149101-11-1 ]

Reference： [1]Chemische Berichte,1993,vol. 126,p. 1127 - 1130

26
tris(bis(trimethylsilyl)amido)bismuth [ No CAS ]
[ 3587-64-2 ]
[ 149101-11-1 ]

Reference： [1]Chemische Berichte,1993,vol. 126,p. 1127 - 1130

27
[ 3587-64-2 ]
Cr(diisopropylamido)3 [ No CAS ]
tris(1-methoxy-2-methyl-2-propanolato)chromium(III) [ No CAS ]

Reference： [1]Chemische Berichte,1993,vol. 126,p. 1127 - 1130

28
Lu(N(SiMe₃)2)3 [ No CAS ]
[ 3587-64-2 ]
[ 7732-18-5 ]
Lu4(μ4-O)(μ3-OH)(μ3,η(2)-OCMe2CH2OMe)(μ3,η(2)-OCMe2CH2OMe)(μ2-η(2)-OCMe2CH2OMe)3(μ2,η(1)-OCMe2CH2OMe)(η(1)-OCMe2CH2OMe)4 [ No CAS ]

Reference： [1]Inorganic Chemistry,1997,vol. 36,p. 3545 - 3552

29
Lu(N(SiMe₃)2)3 [ No CAS ]
[ 3587-64-2 ]
[ 192228-16-3 ]

Reference： [1]Inorganic Chemistry,1997,vol. 36,p. 3545 - 3552

30
[ 3587-64-2 ]
[ 25733-02-2 ]
[Be(OCMe₂CH₂OMe)2]2 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition in English,1995,vol. 34,p. 2187 - 2206

31
hexakis(dimethylamino)digallane [ No CAS ]
[ 3587-64-2 ]
[ 811786-14-8 ]

Reference： [1]Dalton Transactions,2004,p. 3475 - 3480

32
[ 3587-64-2 ]
[ 1115-99-7 ]
[ 811786-09-1 ]

Reference： [1]Dalton Transactions,2004,p. 3475 - 3480
[2]Dalton Transactions,2004,p. 3475 - 3480

33
[ 3587-64-2 ]
[ 1184-54-9 ]
Cu(OCMe₂CH₂OMe)2 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition in English,1995,vol. 34,p. 2187 - 2206

34
[ 3587-64-2 ]
[ 7727-18-6 ]
bis[μ-chloro-chloro(η2-1-methoxy-2-methyl-2-propanolato)oxovanadium(V)] [ No CAS ]

Reference： [1]Dalton Transactions,2005,p. 3108 - 3117

35
[ 3587-64-2 ]
[ 143-24-8 ]
tris(bis(trimethylsilyl)amido)praseodymium(III) [ No CAS ]
[Pr(3-methoxy-2-methylpropan-2-olate)3]*tetraglyme [ No CAS ]