5-hydroxyoctan-4-one

• ChemBase ID: 107156
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCC(O)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(CCC)O
• InChI: InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
• InChIKey: BVEYJWQCMOVMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxyoctan-4-one
• IUPAC Traditional name: 5-hydroxyoctan-4-one
• Synonyms: BUTYROIN

Database IDs

• CAS Number: 496-77-5
• PubChem SID: 162093404
• PubChem CID: 219794

CALCULATED PROPERTIES

• Acid pKa: 13.41098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9699916
• LogD (pH = 7.4): 1.9699912
• Log P: 1.9699916
• Molar Refractivity: 40.7438 cm^3
• Polarizability: 16.156828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202753

MP Biomedicals Rare Chemical collection