3-benzylpentane-2,4-dione

• ChemBase ID: 310589
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(C(=O)C)(C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)C(C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C12H14O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
• InChIKey: WAJQTBOWJRUOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylpentane-2,4-dione
• IUPAC Traditional name: 3-benzyl-2,4-pentanedione
• Synonyms: 3-benzyl-2,4-pentanedione

Database IDs

• CAS Number: 1134-87-8
• MDL Number: MFCD20502969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4494927
• LogD (pH = 7.4): 2.4494839
• Log P: 2.4494927
• Molar Refractivity: 55.3605 cm^3
• Polarizability: 21.52142 Å^3
• Polar Surface Area: 34.14 Å^2