4-(3,4-dihydroxyphenyl)butan-2-one

• ChemBase ID: 304117
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)CCC(=O)C)O)O
• Canonical SMILES: CC(=O)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C10H12O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h4-6,12-13H,2-3H2,1H3
• InChIKey: QIZQZQCADPIVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydroxyphenyl)butan-2-one
• IUPAC Traditional name: 4-(3,4-dihydroxyphenyl)butan-2-one
• Synonyms: 4-(3,4-Dihydroxyphenyl)-2-butanone

Database IDs

• CAS Number: 61152-62-3

CALCULATED PROPERTIES

• Acid pKa: 9.288706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7779875
• LogD (pH = 7.4): 1.7725186
• Log P: 1.7780577
• Molar Refractivity: 49.4795 cm^3
• Polarizability: 18.981426 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.5