pentane-1,3-diol

• ChemBase ID: 244423
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: C(C(O)CC)CO
• Canonical SMILES: OCCC(CC)O
• InChI: InChI=1S/C5H12O2/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3
• InChIKey: RUOPINZRYMFPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,3-diol
• IUPAC Traditional name: pentane-1,3-diol
• Synonyms: pentane-1,3-diol

Database IDs

• MDL Number: MFCD01709303
• PubChem SID: 164300333
• PubChem CID: 151085

CALCULATED PROPERTIES

• Acid pKa: 15.11665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20962192
• LogD (pH = 7.4): -0.20962194
• Log P: -0.20962192
• Molar Refractivity: 28.3618 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.199

Product Information

• Purity: 95%