(2S)-nonan-2-ol

• ChemBase ID: 144699
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCCCC[C@H](C)O
• Canonical SMILES: CCCCCCC[C@@H](O)C
• InChI: InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m0/s1
• InChIKey: NGDNVOAEIVQRFH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-nonan-2-ol
• IUPAC Traditional name: (2S)-nonan-2-ol
• Synonyms: (S)-(+)-2-Nonanol; (S)-(+)-2-壬醇

Database IDs

• CAS Number: 70419-06-6
• MDL Number: MFCD00210336
• PubChem SID: 24879710; 162238911
• PubChem CID: 11094753

CALCULATED PROPERTIES

• Acid pKa: 17.683062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0001717
• LogD (pH = 7.4): 3.0001717
• Log P: 3.0001717
• Molar Refractivity: 44.9577 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.827 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)
• Optical Rotation: [α]22/D +8.5°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Optical Purity: 98%
• Linear Formula: CH3(CH2)6CH(OH)CH3

DETAILS

Sigma Aldrich - 557978

Packaging
1 g in glass bottle