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

• ChemBase ID: 19012
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: [C@H](N)([C@H](CC)C)CO
• Canonical SMILES: CC[C@@H]([C@@H](CO)N)C
• InChI: InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/s1
• InChIKey: VTQHAQXFSHDMHT-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methylpentan-1-ol
• IUPAC Traditional name: (2S,3S)-2-amino-3-methylpentan-1-ol
• Synonyms: H-Ile-ol; (2S,3S)-2-Amino-3-methyl-pentan-1-ol; (S)-(+)-Isoleucinol; (2S,3S)-2-Amino-3-methyl-1-pentanol; L-Isoleucinol; (S)-(+)-Isoleucinol; L-Isoleucinol; (2S,3S)-2-AMino-3-Methylpentan-1-ol; (2S,3S)-2-氨基-3-甲基-1-戊醇; L-异亮氨醇; (S)-(+)-异亮氨醇; L-异亮氨醇

Database IDs

• CAS Number: 24629-25-2
• EC Number: 246-371-4
• MDL Number: MFCD00004731
• Beilstein Number: 4241775
• PubChem SID: 160982319; 24851443
• PubChem CID: 2724027

CALCULATED PROPERTIES

• Acid pKa: 15.119383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.581455
• LogD (pH = 7.4): -1.9505256
• Log P: 0.43307802
• Molar Refractivity: 34.2265 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.); 36-39°C
• Boiling Point: 97 °C/14 mmHg(lit.); 97°C
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Refractive Index: 1.4589; n20/D 1.4589(lit.)
• Optical Rotation: [α]20/D +4.0°, c = 1.6 in ethanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C2H5CH(CH3)CH(NH2)CH2OH
• Empirical Formula (Hill Notation): C6H15NO

DETAILS

Sigma Aldrich - 190527

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 58921

Other Notes
Preparation of a chiral catalyst for enantioselective reduction1