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112245-13-3 molecular structure
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(2S)-2-amino-3,3-dimethylbutan-1-ol

ChemBase ID: 88258
Molecular Formular: C6H15NO
Molecular Mass: 117.1894
Monoisotopic Mass: 117.11536411
SMILES and InChIs

SMILES:
N[C@H](CO)C(C)(C)C
Canonical SMILES:
OC[C@H](C(C)(C)C)N
InChI:
InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1
InChIKey:
JBULSURVMXPBNA-RXMQYKEDSA-N

Cite this record

CBID:88258 http://www.chembase.cn/molecule-88258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3,3-dimethylbutan-1-ol
IUPAC Traditional name
(2S)-2-amino-3,3-dimethylbutan-1-ol
Synonyms
(S)-2-Amino-3,3-dimethyl-1-butanol
L-tert-Leucinol
L-tert-Leucinol
(2S)-2-amino-3,3-dimethylbutan-1-ol
D-tert-Leucinol
(2R)-2-Amino-3,3-dimethyl-1-hydroxybutane
(2R)-2-Amino-3,3-dimethylbutan-1-ol
(S)-2-氨基-3,3-二甲基-1-丁醇
L-叔亮氨醇
CAS Number
112245-13-3
112245-09-7
MDL Number
MFCD00192250
MFCD01076574
Beilstein Number
3600321
PubChem SID
162075241
24865483
PubChem CID
2734079

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.111353  H Acceptors
H Donor LogD (pH = 5.5) -2.632082 
LogD (pH = 7.4) -1.7896323  Log P 0.3665102 
Molar Refractivity 34.0236 cm3 Polarizability 13.926987 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-33°C expand Show data source
30-34 °C(lit.) expand Show data source
Boiling Point
70°C/0.4mm expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
90°C expand Show data source
Density
0.9 g/mL at 25 °C(lit.) expand Show data source
0.900 expand Show data source
Optical Rotation
[α]20/D +38±2°, c = 1.5% in ethanol expand Show data source
[α]26/D +37°, c = 1.5 in ethanol expand Show data source
Hydrophobicity(logP)
0.341 expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥96.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3CCH(NH2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 407739 external link
Application
Useful amino acid employed in various asymmetric reactions.1,2,3
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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