1-(2-methoxyphenyl)butane-1,3-dione

• ChemBase ID: 266119
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1c(OC)cccc1)CC(=O)C
• Canonical SMILES: COc1ccccc1C(=O)CC(=O)C
• InChI: InChI=1S/C11H12O3/c1-8(12)7-10(13)9-5-3-4-6-11(9)14-2/h3-6H,7H2,1-2H3
• InChIKey: PJLODCSPQGTOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(2-methoxyphenyl)butane-1,3-dione
• Synonyms: 1-(2-methoxyphenyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD07772934
• PubChem SID: 164322029
• PubChem CID: 10465171

CALCULATED PROPERTIES

• Acid pKa: 8.654663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5947722
• LogD (pH = 7.4): 1.5715786
• Log P: 1.5950761
• Molar Refractivity: 52.8192 cm^3
• Polarizability: 20.341555 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%