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Basic Information
CAS No.: 112245-13-3
Name: (S)-TERT-LEUCINOL
Article Data: 58
Molecular Structure:
Molecular Structure of 112245-13-3 ((S)-TERT-LEUCINOL)
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: IrritantXi
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With hydrogen S, Ram, L. D. Spicer Synth. Commun. 1987, 17, 415.;
5469-26-1

1-Bromopinacolon

112245-13-3

(S)-tert-leucinol

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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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    (S)-TERT-LEUCINOL Basic information Product Name: (S)-TERT-LEUCINOL Synonyms: 2-AMINO-3,3-DIMETHYL-1-BUTANOL;H-TLE-OL;H-(TBU)GLY-OL;L-T-LEUCINOL;L-(+)-TERT-LEUCINOL

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    Product Name: (S)-TERT-LEUCINOL CAS: 112245-13-3 MF: C6H15NO MW: 117.19 EINECS: Mol File: 112245-13-3.mol (S)-TERT-LEUCINOL Structure (S)-TERT-LEUCINOL Chemical Properties Melting point 30-34 °C(lit.) Boiling point 11

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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: IrritantXi
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.