6-hydroxyhexan-2-one

• ChemBase ID: 245624
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O=C(CCCCO)C
• Canonical SMILES: OCCCCC(=O)C
• InChI: InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h7H,2-5H2,1H3
• InChIKey: UALYCKSVHDYQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxyhexan-2-one
• IUPAC Traditional name: 6-hydroxy-hexan-2-one
• Synonyms: 6-hydroxyhexan-2-one

Database IDs

• MDL Number: MFCD16165815
• PubChem SID: 164301534
• PubChem CID: 89077

CALCULATED PROPERTIES

• Acid pKa: 16.91858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25927436
• LogD (pH = 7.4): 0.25927436
• Log P: 0.25927436
• Molar Refractivity: 31.9524 cm^3
• Polarizability: 12.482089 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.608

Product Information

• Purity: 95%