1-(3-methoxyphenyl)butane-1,3-dione

• ChemBase ID: 35453
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(CC(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CC(=O)C
• InChI: InChI=1S/C11H12O3/c1-8(12)6-11(13)9-4-3-5-10(7-9)14-2/h3-5,7H,6H2,1-2H3
• InChIKey: HUXYMKWEORLDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(3-methoxyphenyl)butane-1,3-dione
• Synonyms: 1-(3-Methoxyphenyl)butane-1,3-dione

Database IDs

• CAS Number: 29681-99-0
• MDL Number: MFCD07772933
• PubChem SID: 160998760
• PubChem CID: 14268443

CALCULATED PROPERTIES

• Acid pKa: 8.864763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5948887
• LogD (pH = 7.4): 1.5804411
• Log P: 1.5950761
• Molar Refractivity: 52.8192 cm^3
• Polarizability: 20.33964 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false