1-(3,4-dihydroxyphenyl)butan-1-one

• ChemBase ID: 167791
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(cc(cc1)C(=O)CCC)O)O
• Canonical SMILES: CCCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C10H12O3/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,12-13H,2-3H2,1H3
• InChIKey: NLERVTXJOGYIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)butan-1-one
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)butan-1-one
• Synonyms: 4-Butyroylpyrocatechol; 1-(3,4-Dihydroxyphenyl)-1-butanone; 3',4'-Dihydroxybutyrophenone; 3',4'-Dihydroxy-1-phenyl-2-butanone

Database IDs

• CAS Number: 17386-89-9
• PubChem SID: 162261924
• PubChem CID: 28512

CALCULATED PROPERTIES

• Acid pKa: 7.8953366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0671358
• LogD (pH = 7.4): 1.9494249
• Log P: 2.0688672
• Molar Refractivity: 49.6505 cm^3
• Polarizability: 18.962172 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Grey Solid

REFERENCES

• Strader, C., et al.: J. Biol. Chem., 266, 5 (1991)