1-(2-hydroxy-5-methoxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 170763
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(cc(c(c1)C(=O)C)O)C)OC
• Canonical SMILES: COc1cc(C(=O)C)c(cc1C)O
• InChI: InChI=1S/C10H12O3/c1-6-4-9(12)8(7(2)11)5-10(6)13-3/h4-5,12H,1-3H3
• InChIKey: PTTRXYJJGTZMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methoxy-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-methoxy-4-methylphenyl)ethanone
• Synonyms: 1-(2-hydroxy-5-methoxy-4-methylphenyl)ethanone; 2'-Hydroxy-5'-methoxy-4'-methylacetophenone; 1-Acetyl-2-hydroxy-5-methoxy-4-methylbenzene; 2-Hydroxy-5-methoxy-4-methylacetophenone

Database IDs

• CAS Number: 4223-84-1
• PubChem SID: 164226673
• PubChem CID: 20208

CALCULATED PROPERTIES

• Acid pKa: 10.670344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2330751
• LogD (pH = 7.4): 2.2328467
• Log P: 2.2330782
• Molar Refractivity: 49.9461 cm^3
• Polarizability: 18.958355 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946370

A volatile component of Polypodiacea plant oil. An intermediate in the synthesis of flavanoid derivatives.

REFERENCES

• Okuno, M. et al.: Yakagaku, 42, 44 (1993)
• Munawar, M.A. et al.: J. Chem. Soc. Pak., 21, 146 (1993)