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

• ChemBase ID: 119125
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(c(cc1)O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
• InChIKey: FBGXENQFSMMBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• Synonyms: 1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Database IDs

• CAS Number: 1835-14-9
• MDL Number: MFCD00482070
• PubChem SID: 162107323
• PubChem CID: 15782

CALCULATED PROPERTIES

• Acid pKa: 8.265947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7694544
• LogD (pH = 7.4): 1.7151917
• Log P: 1.7701926
• Molar Refractivity: 49.5318 cm^3
• Polarizability: 19.032545 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Genuine Natural Compounds