3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

• ChemBase ID: 304172
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(ccc(c1)C(=O)CCO)O)OC
• Canonical SMILES: OCCC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
• InChIKey: NXCPMSUBVRGTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• Synonyms: 3,4'-Dihydroxy-3'-methoxypropiophenone; β-Hydroxypropiovanillone

Database IDs

• CAS Number: 2196-18-1

CALCULATED PROPERTIES

• Acid pKa: 8.257725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48866907
• LogD (pH = 7.4): 0.4334359
• Log P: 0.48942143
• Molar Refractivity: 51.3065 cm^3
• Polarizability: 19.683508 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 97.0