1-(4-methoxyphenyl)butane-1,3-dione

• ChemBase ID: 58619
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1c(ccc(c1)C(=O)CC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C
• InChI: InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: PVCFQGTUBKQIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(4-methoxyphenyl)butane-1,3-dione
• Synonyms: 1-(4-Methoxyphenyl)butane-1,3-dione

Database IDs

• CAS Number: 4023-80-7
• MDL Number: MFCD00463138
• PubChem SID: 162063382
• PubChem CID: 77640

CALCULATED PROPERTIES

• Acid pKa: 8.982641
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5949333
• LogD (pH = 7.4): 1.5838755
• Log P: 1.5950761
• Molar Refractivity: 52.8192 cm^3
• Polarizability: 20.339048 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%