(2S)-2-amino-3,3-dimethylbutan-1-ol

• ChemBase ID: 88258
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 112245-13-3; 112245-09-7
• MDL Number: MFCD00192250; MFCD01076574
• Beilstein Number: 3600321
• PubChem SID: 24865483; 162075241
• PubChem CID: 2734079

CALCULATED PROPERTIES

• Acid pKa: 15.111353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.632082
• LogD (pH = 7.4): -1.7896323
• Log P: 0.3665102
• Molar Refractivity: 34.0236 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33°C; 30-34 °C(lit.)
• Boiling Point: 70°C/0.4mm
• Flash Point: 194 °F; 90 °C; 90°C
• Density: 0.9 g/mL at 25 °C(lit.); 0.900
• Optical Rotation: [α]20/D +38±2°, c = 1.5% in ethanol; [α]26/D +37°, c = 1.5 in ethanol
• Hydrophobicity(logP): 0.341

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (sum of enantiomers, GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: (CH3)3CCH(NH2)CH2OH

DETAILS

Sigma Aldrich - 407739

Application
Useful amino acid employed in various asymmetric reactions.1,2,3
Packaging
1, 5 g in glass bottle