4,4-dimethyl-1-(4-methylphenyl)pentane-1,3-dione

• ChemBase ID: 271725
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(C(=O)C(C)(C)C)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C14H18O2/c1-10-5-7-11(8-6-10)12(15)9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
• InChIKey: PNQSTXBEXQBZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(4-methylphenyl)pentane-1,3-dione
• IUPAC Traditional name: 4,4-dimethyl-1-(4-methylphenyl)pentane-1,3-dione
• Synonyms: 4,4-dimethyl-1-(4-methylphenyl)pentane-1,3-dione

Database IDs

• MDL Number: MFCD11185175
• PubChem SID: 164327635
• PubChem CID: 43114754

CALCULATED PROPERTIES

• Acid pKa: 9.348948
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.065644
• LogD (pH = 7.4): 4.060851
• Log P: 4.0657053
• Molar Refractivity: 65.0996 cm^3
• Polarizability: 25.110142 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%