CAS No.112245-13-3,(S)-TERT-LEUCINOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	112245-13-3
Name:	(S)-TERT-LEUCINOL
Article Data:	58
Cas Database

Formula:	C₆H₁₅NO
Molecular Weight:	117.191
Synonyms:	1-Butanol,2-amino-3,3-dimethyl-, (S)-;(2S)-2-Amino-3,3-dimethyl-1-butanol;(S)-(+)-2-Amino-3,3-dimethylbutanol;(S)-(+)-tert-Leucinol;(S)-2-Amino-3,3-dimethyl-1-butanol;(S)-2-Amino-3,3-dimethylbutanol;L-tert-Leucinol;
Density:	0.907 g/cm³
Melting Point:	30-34 °C(lit.)
Boiling Point:	198.5 °C at 760 mmHg
Flash Point:	73.8 °C
Appearance:	white crystalline low melting mass
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	46.25000
LogP:	1.05240

Synthetic route

: 20859-02-3
L-tert-Leucine

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
With sodium tetrahydroborate; iodine In tetrahydrofuran for 24h; Heating;	100%
Stage #1: L-tert-Leucine With iodine In tetrahydrofuran for 24h; Reflux; Stage #2: With methanol Stage #3: With potassium hydroxide In water	100%
With sodium tetrahydroborate; iodine In tetrahydrofuran at 0 - 80℃; for 22h; Inert atmosphere;	100%

: 297746-06-6
[2-[(4S)-4-(tert-butyl-1,3-oxazolin-2-yl)]phenyl]diphenylphosphino-1-one

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
With hydrogenchloride for 6h; Hydrolysis; Heating;	85%

: 157985-17-6
(-)-(3R,5S)-5-(1,1-dimethylethyl)-3-phenylmorpholin-2-one

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol under 112509 Torr; for 72h;	82%
With hydrogen; palladium on activated charcoal In methanol under 114000 Torr; for 72h; Hydrogenolysis; ring cleavage; methanolysis;	82%

: 63038-27-7
L-tert-leucine methyl ester hydrochloride

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
With sodium tetrahydroborate In ethanol; water for 5.5h; Heating;

: 43165-46-4
sodium 3,3-dimethyl-2-oxobutyrate

A: 112245-13-3
(S)-tert-leucinol

B: 3907-02-6, 93684-72-1, 112245-13-3, 112245-09-7
(2R)-2-amino-3,3-dimethylbutan-1-ol

Conditions

Conditions	Yield
With sodium tetrahydroborate; sulfuric acid In 1,2-dimethoxyethane for 48h; Ambient temperature; resolution with (S)-mandelic acid; Yield given. Yields of byproduct given;
With sodium tetrahydroborate; sulfuric acid In 1,2-dimethoxyethane for 48h; Ambient temperature; resolution with N-(2-naphthoyl)-(S)-tert-leucine; Yield given. Yields of byproduct given;

: 207398-94-5
(S)-3,3-Dimethyl-2-((S)-1-phenyl-ethylamino)-butan-1-ol

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
With hydrogen S, Ram, L. D. Spicer Synth. Commun. 1987, 17, 415.;

: 5469-26-1
1-Bromopinacolon

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 90 percent / dimethylformamide / 15 h / 20 °C 2: hydrobromic acid; acetic acid 3: potassium carbonate 4: hydrogen / platinum oxide hydrate / methanol / 20 °C / 760 Torr 5: 82 percent / hydrogen / Pd/C / methanol / 72 h / 114000 Torr View Scheme

: 157985-06-3
5-(1,1-dimethylethyl)-3R-phenyl-3,6-dihydro-[1,4]oxazin-2-one

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogen / platinum oxide hydrate / methanol / 20 °C / 760 Torr 2: 82 percent / hydrogen / Pd/C / methanol / 72 h / 114000 Torr View Scheme
Multi-step reaction with 2 steps 1: 89 percent / H2 / PtO2 / methanol / 5 h / 760 Torr 2: 82 percent / H2 / 10percent Pd/C / methanol / 72 h / 112509 Torr View Scheme

: 261963-27-3
(-)-(R)-(phenyl)(phenylmethoxycarbonylamino)acetic acid 3,3-dimethyl-2-oxo-butyl ester

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: hydrobromic acid; acetic acid 2: potassium carbonate 3: hydrogen / platinum oxide hydrate / methanol / 20 °C / 760 Torr 4: 82 percent / hydrogen / Pd/C / methanol / 72 h / 114000 Torr View Scheme
Multi-step reaction with 3 steps 1: aq. HBr / acetic acid 2: 89 percent / H2 / PtO2 / methanol / 5 h / 760 Torr 3: 82 percent / H2 / 10percent Pd/C / methanol / 72 h / 112509 Torr View Scheme

: (R)-Amino-phenyl-acetic acid 3,3-dimethyl-2-oxo-butyl ester; hydrobromide

: 112245-13-3
(S)-tert-leucinol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate 2: hydrogen / platinum oxide hydrate / methanol / 20 °C / 760 Torr 3: 82 percent / hydrogen / Pd/C / methanol / 72 h / 114000 Torr View Scheme

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Chemistry

Molecular Structure of 1-Butanol,2-amino-3,3-dimethyl-, (2S)- (CAS NO.112245-13-3):

IUPAC Name: [(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]azanium
Empirical Formula: C₆H₁₅NO
Molecular Weight: 117.189
H bond acceptors: 2
H bond donors: 3
Freely Rotating Bonds: 4
Polar Surface Area: 12.47 Å²
Index of Refraction: 1.451
Molar Refractivity: 34.84 cm³
Molar Volume: 129.1 cm³
Surface Tension: 32.7 dyne/cm
Density: 0.907 g/cm³
Flash Point: 73.8 °C
Enthalpy of Vaporization: 50.58 kJ/mol
Boiling Point: 198.5 °C at 760 mmHg
Vapour Pressure: 0.0906 mmHg at 25°C
Melting point: 30-34 °C(lit.)
Product Categories: Pharmaceutical Intermediates; Amino Alcohols; Amino Alcohols (Chiral); Chiral Building Blocks; Synthetic Organic Chemistry; Amino alcohols

Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 10-23

Specification

1-Butanol,2-amino-3,3-dimethyl-, (2S)- , with CAS number of 112245-13-3, can be called 2-Amino-3,3-dimethyl-1-butanol ; h-tle-ol;h-(tbu)gly-ol ; l-t-leucinol ; l-(+)-tert-leucinol ; l-tert-leucinol ; l-t-butylglycinol ; (s)-2-amino-3,3-dimethylbutanol ; (S)-2-Amino-3,3-dimethylbutanol ; (S)-2-Amino-3,3-dimethyl-1-butanol ; 1-Butanol,2-amino-3,3-dimethyl-, (S)- . It is a white crystalline low melting mass.