2-Propanol,1-(1,1-dimethylethoxy)- supplier

Name
1-TERT-BUTOXY-2-PROPANOL
EINECS 406-180-0
CAS No. 57018-52-7
Article Data8
CAS DataBase
Density 0.89g/cm³
Solubility soluble in water
Melting Point -56°C(lit.)
Formula C₇H₁₆O₂
Boiling Point 155.3 °C at 760 mmHg
Molecular Weight 132.203
Flash Point 49.7 °C
Transport Information UN 1987
Appearance Clear colorless liquid with an ethereal odor.
Safety 26-39
Risk Codes 10-41
Molecular Structure
Hazard Symbols Xi
Synonyms 1-(1,1-dimethylethoxy)-2-propanol;1-Methyl-2-tert-butoxyethanol;1-tert-Butoxy-2-propanol;Propylene glycol 1-(tert-butyl ether);
PSA 29.46000
LogP 1.18230

Synthetic route

: 57-55-6
propylene glycol

: 75-65-0
tert-butyl alcohol

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
With Amberlyst15 In hexane at 40℃; for 7h;	84.8%

: 57-55-6
propylene glycol

: 115-11-7
isobutene

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
With Amberlyst15 In toluene at 35℃; for 5h;	72.3%

: 89769-15-3
2-<2-(2-hydroxypropoxy)-ethyl>-4-methyl-1,3-dioxolane

: 75-65-0
tert-butyl alcohol

A: 94023-15-1
2-tert-butoxy-1-propanol

B: 57018-52-7
1-tert-butoxy-2-propanol

C: 1,2-di-tert-butoxypropane

: cis-2-(2-tert-butoxyethyl)-4-methyl-1,3-dioxolane

Conditions

Conditions	Yield
With sulfuric acid for 5h; Heating; Further byproducts given;	A 0.15% B 0.65 g C 0.08 g D n/a
With sulfuric acid for 5h; Heating; Further byproducts given;	A 0.15 g B 0.65% C 0.08 g D n/a
With sulfuric acid for 5h; Heating; Further byproducts given;	A 0.15 g B 1.27 g C 0.08 g D n/a

...Expand

: 865-47-4
potassium tert-butylate

: 75-56-9, 16033-71-9
methyloxirane

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
In toluene; tert-butyl alcohol

: 75-56-9, 16033-71-9
methyloxirane

: 75-65-0
tert-butyl alcohol

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
With sodium hydroxide for 72h; Heating; Yield given;

: 89769-15-3
2-<2-(2-hydroxypropoxy)-ethyl>-4-methyl-1,3-dioxolane

: 75-65-0
tert-butyl alcohol

A: 94023-15-1
2-tert-butoxy-1-propanol

B: 57018-52-7
1-tert-butoxy-2-propanol

C: 1,2-di-tert-butoxypropane

: trans-2-(2-tert-butoxyethyl)-4-methyl-1,3-dioxolane

Conditions

Conditions	Yield
With sulfuric acid for 5h; Heating; Further byproducts given;	A 0.15 g B 1.27 g C 0.08 g D n/a

...Expand

: 64-17-5
ethanol

: 67-63-0
isopropyl alcohol

: 75-56-9, 16033-71-9
methyloxirane

: 75-65-0
tert-butyl alcohol

A: 1569-02-4
propylene glycol monoethyl ether

B: 3944-36-3
1-isopropoxy-2-propanol

C: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
Trimethyl borate; hydrogen fluoride In water for 0.5h;

...Expand

: 1343-93-7
phosphotungestic acid

: 57-55-6
propylene glycol

: 115-11-7
isobutene

: 57018-52-7
1-tert-butoxy-2-propanol

...Expand

: 7580-85-0
tert-butyl glycidyl ether

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / ethyl acetate / Reflux 2: diethyl ether / 0 °C View Scheme

: 28047-97-4
tert-butoxyacetaldehyde

: 75-16-1
methylmagnesium bromide

: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
In diethyl ether at 0℃;

: 75-56-9, 16033-71-9
methyloxirane

: 75-65-0
tert-butyl alcohol

A: 94023-15-1
2-tert-butoxy-1-propanol

B: 57018-52-7
1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
With trigonal Mo-V-O oxide at 100℃; for 12h;

...Expand

: 57018-52-7
1-tert-butoxy-2-propanol

: 1954-28-5
ethoglucid

: C19H38O8

Conditions

Conditions	Yield
With tin(IV) chloride at 80℃; for 4.5h;	94.7%

: 57018-52-7
1-tert-butoxy-2-propanol

: 563-43-9
ethylaluminum dichloride

: 463966-50-9
[Cl2Al(OCH(CH3)CH2OC(CH3)3)]2

Conditions

Conditions	Yield
In hexane (Ar); addn. of a soln. of alcohol in hexane to a soln. of aluminium compd. in hexane at 0°C; evapn., drying in vac., recrystn. (hexane); elem. anal.;	94%

: 108-22-5
Isopropenyl acetate

: 57018-52-7
1-tert-butoxy-2-propanol

: 136579-69-6
(R)-2-O-acetyl-1-O-tert-butylpropane-1,2-diol

Conditions

Conditions	Yield
With Novozym 435; dicarbonyl(chloro)(η5-pentaphenylcyclopentadienyl)ruthenium(II); potassium tert-butylate; sodium carbonate In toluene at 75℃; for 120h; Time; Enzymatic reaction;	92%
With novozyme 435; dicarbonyl(chloro)(η5-pentaphenylcyclopentadienyl)ruthenium(II); potassium tert-butylate; sodium carbonate In tetrahydrofuran; toluene at 75℃; for 120h; Catalytic behavior; Time; Resolution of racemate; Inert atmosphere;	68%

: 57018-52-7
1-tert-butoxy-2-propanol

: 14314-61-5
tris(dimethylamino)aluminum

: 3C7H15O2(1-)*Al(3+)

Conditions

Conditions	Yield
at 23 - 60℃; for 18.25h;	84%

: 57018-52-7
1-tert-butoxy-2-propanol

: 75-24-1
trimethylaluminum

: [(CH3)2Al(OCH(CH3)CH2OC(CH3)3)]2

Conditions

Conditions	Yield
In hexane; toluene (Ar); addn. of a soln. of alcohol in toluene to a soln. of aluminium compd. in hexane at -78°C, stirring for 0.5 h, slow warming to room temp.; evapn., crystn. (hexane, -5°C, 5 d); elem. anal.;	83%

: gallium tris(dimethylamide)

: 57018-52-7
1-tert-butoxy-2-propanol

: 3C7H15O2(1-)*Ga(3+)

Conditions

Conditions	Yield
In toluene at 23 - 60℃; for 18.25h;	81%

: 57018-52-7
1-tert-butoxy-2-propanol

: indium (III) tris(hexamethyldisilyl) amide

: In(3+)*3C7H15O2(1-)

Conditions

Conditions	Yield
In toluene at 23 - 60℃; for 18.25h;	81%

: 108-05-4
vinyl acetate

: 57018-52-7
1-tert-butoxy-2-propanol

A: 136579-69-6
(R)-2-O-acetyl-1-O-tert-butylpropane-1,2-diol

B: 136656-76-3
(S)-1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
In various solvent(s) lipase from Pseudomonas fluorescens (SAM-1); pH 7;

...Expand

: 57018-52-7
1-tert-butoxy-2-propanol

A: 136579-69-6
(R)-2-O-acetyl-1-O-tert-butylpropane-1,2-diol

B: 136656-76-3
(S)-1-tert-butoxy-2-propanol

Conditions

Conditions	Yield
In various solvent(s) lipase from Pseudomonas fluorescens (SAM-1); pH 7;

: 57018-52-7
1-tert-butoxy-2-propanol

: 28047-99-6
tert-butoxy-2-propanone

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid In dichloromethane at 20℃; for 6h;	95 % Turnov.
With acetic anhydride; pyridinium chlorochromate In dichloromethane at 20℃; Molecular sieve;

: 57018-52-7
1-tert-butoxy-2-propanol

: 84794-38-7
5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

: 575838-16-3
4-methyl-3-oxo-pentanoic acid 2-tert-butoxy-1-methyl-ethyl ester

Conditions

Conditions	Yield
In toluene Heating;

: 57018-52-7
1-tert-butoxy-2-propanol

: 5-(1-hydroxy-2-phenyl-butylidene)-2,2-dimethyl-[1,3]dioxane-4,6-dione

: 3-oxo-4-phenyl-hexanoic acid 2-tert-butoxy-1-methyl-ethyl ester

Conditions

Conditions	Yield
In toluene Heating;

: 70125-16-5
2-amino-8-quinolinol

: 57018-52-7
1-tert-butoxy-2-propanol

: 8-(2-tert-butoxy-1-methyl-ethoxy)-quinolin-2-ylamine

Conditions

Conditions	Yield
With PS-PPh3; dibenzyl azodicarboxylate In tetrahydrofuran Mitsunobu reaction;

: 658085-52-0
5-(6-(azidocarbonyl)-5-isopropylpyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2,4-difluoro-N-methoxybenzamide

: 57018-52-7
1-tert-butoxy-2-propanol

: [4-(2,4-difluoro-5-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid 2-tert-butoxy-1-methyl-ethyl ester

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 85℃; for 2h; Curtius rearrangement;

: 57018-52-7
1-tert-butoxy-2-propanol

: 3964-57-6
methyl 4-hydroxy-3-chlorobenzoate

: 570408-03-6
4-(1-tert-butoxy-2-propoxy)-3-chlorobenzoic acid methyl ester

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 20℃; for 1h;

: 57018-52-7
1-tert-butoxy-2-propanol

: 98-59-9
p-toluenesulfonyl chloride

: 304874-42-8
TsOCH(CH3)CH2OC(CH3)3

Conditions

Conditions	Yield
With pyridine at 5℃; for 2h;

: 68500-37-8
4-chloro-7-methoxyquinoline

: 57018-52-7
1-tert-butoxy-2-propanol

: 1051315-81-1
4-(1-tert-butoxypropan-2-yloxy)-7-methoxyquinoline

Conditions

Conditions	Yield
Stage #1: 1-tert-butoxy-2-propanol With sodium hydride In N,N-dimethyl-formamide at 23℃; for 0.166667h; Stage #2: 4-chloro-7-methoxyquinoline In N,N-dimethyl-formamide at 37℃; for 18h;

: potassium hexacyanidocobaltate(III)

: nitroprusside

poly(propyleneoxide): poly(propyleneoxide)

: 57018-52-7
1-tert-butoxy-2-propanol

: 7646-85-7
zinc(II) chloride

Catalyst Complex B: Catalyst Complex B

...Expand

: 57018-52-7
1-tert-butoxy-2-propanol

: C11H20O3

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: acetic anhydride; pyridinium chlorochromate / dichloromethane / 20 °C / Molecular sieve 2.1: sodium hydride / tetrahydrofuran / 0 °C 2.2: 20 °C View Scheme

: 57018-52-7
1-tert-butoxy-2-propanol

: C11H21NO3

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: acetic anhydride; pyridinium chlorochromate / dichloromethane / 20 °C / Molecular sieve 2.1: sodium hydride / tetrahydrofuran / 0 °C 2.2: 20 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 0 - 20 °C View Scheme

: 57018-52-7
1-tert-butoxy-2-propanol

: 1392278-12-4
C16H24O2

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: acetic anhydride; pyridinium chlorochromate / dichloromethane / 20 °C / Molecular sieve 2.1: sodium hydride / tetrahydrofuran / 0 °C 2.2: 20 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 0 - 20 °C 4.1: tetrahydrofuran; diethyl ether / 0 °C 5.1: [2,2]bipyridinyl; silver hexafluoroantimonate; palladium dichloride / methanol; water / 60 °C / Inert atmosphere View Scheme

Yield

Multi-step reaction with 5 steps
1.1: acetic anhydride; pyridinium chlorochromate / dichloromethane / 20 °C / Molecular sieve
2.1: sodium hydride / tetrahydrofuran / 0 °C
2.2: 20 °C
3.1: isopropylmagnesium chloride / tetrahydrofuran / 0 - 20 °C
4.1: tetrahydrofuran; diethyl ether / 0 °C
5.1: [2,2]bipyridinyl; silver hexafluoroantimonate; palladium dichloride / methanol; water / 60 °C / Inert atmosphere
View Scheme

2-Propanol,1-(1,1-dimethylethoxy)- Specification

The 2-Propanol,1-(1,1-dimethylethoxy)-, with CAS registry number 57018-52-7, has the systematic name of 1-tert-butoxypropan-2-ol. This chemical is a kind of clear colorless liquid with an ethereal odor. Its classification codes are TSCA Flag P [A commenced PMN (Premanufacture Notice) substance] and Tumor data. And the chemical formula of this chemical is C₇H₁₆O₂. What's more, its EINECS is 406-180-0.

Physical properties of 2-Propanol,1-(1,1-dimethylethoxy)-: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.3; (6)ACD/BCF (pH 7.4): 2.3; (7)ACD/KOC (pH 5.5): 63.15; (8)ACD/KOC (pH 7.4): 63.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 37.68 cm³; (15)Molar Volume: 148.3 cm³; (16)Polarizability: 14.93×10^-24cm³; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 0.89 g/cm³; (19)Flash Point: 49.7 °C; (20)Enthalpy of Vaporization: 45.67 kJ/mol; (21)Boiling Point: 155.3 °C at 760 mmHg; (22)Vapour Pressure: 1.11 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Propanol,1-(1,1-dimethylethoxy)- is flammable. And it has risk of serious damage to the eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)COC(C)(C)C
(2)InChI: InChI=1/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3
(3)InChIKey: GQCZPFJGIXHZMB-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3
(5)Std. InChIKey: GQCZPFJGIXHZMB-UHFFFAOYSA-N

Product Name

1-TERT-BUTOXY-2-PROPANOL

Synthetic route

2-Propanol,1-(1,1-dimethylethoxy)- Specification

Related Products

Hot Products