octane-1,3-diol

• ChemBase ID: 243479
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: C(C(O)CCCCC)CO
• Canonical SMILES: CCCCCC(CCO)O
• InChI: InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3
• InChIKey: DCTMXCOHGKSXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,3-diol
• IUPAC Traditional name: 1,3-octanediol
• Synonyms: octane-1,3-diol

Database IDs

• MDL Number: MFCD01711163
• PubChem SID: 164299389
• PubChem CID: 90927

CALCULATED PROPERTIES

• Acid pKa: 15.109128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1240841
• LogD (pH = 7.4): 1.1240841
• Log P: 1.1240841
• Molar Refractivity: 42.1648 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

• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%