(2S)-2-aminohexan-1-ol

• ChemBase ID: 150251
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CCCC[C@@H](CO)N
• Canonical SMILES: CCCC[C@@H](CO)N
• InChI: InChI=1S/C6H15NO/c1-2-3-4-6(7)5-8/h6,8H,2-5,7H2,1H3/t6-/m0/s1
• InChIKey: DPEOTCPCYHSVTC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminohexan-1-ol
• IUPAC Traditional name: (2S)-2-aminohexan-1-ol
• Synonyms: L-Norleucinol; (S)-(+)-2-Amino-1-hexanol; L-己氨醇; (S)-(+)-2-氨基-1-己醇

Database IDs

• CAS Number: 80696-29-3
• MDL Number: MFCD02683226
• PubChem SID: 162244412; 24878045
• PubChem CID: 5494388

CALCULATED PROPERTIES

• Acid pKa: 15.127817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.499241
• LogD (pH = 7.4): -1.8249879
• Log P: 0.51267385
• Molar Refractivity: 34.3559 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C(lit.)
• Boiling Point: 216-218 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Optical Rotation: [α]20/D +14°, c = 1 in chloroform

Safety Information

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 534560

Packaging
1 g in glass bottle