(2R)-octane-1,2-diol

• ChemBase ID: 153846
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CCCCCC[C@H](CO)O
• Canonical SMILES: CCCCCC[C@H](CO)O
• InChI: InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
• InChIKey: AEIJTFQOBWATKX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-octane-1,2-diol
• IUPAC Traditional name: (2R)-octane-1,2-diol
• Synonyms: (R)-(+)-1,2-Octanediol

Database IDs

• CAS Number: 87720-90-9
• MDL Number: MFCD00798349
• PubChem SID: 162247985; 24887403
• PubChem CID: 6994435

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.508693
• LogD (pH = 7.4): 1.508693
• Log P: 1.508693
• Molar Refractivity: 41.9004 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Linear Formula: CH3(CH2)5CH(OH)CH2OH