1-[3-hydroxy-4-(2H3)methoxyphenyl]ethan-1-one

• ChemBase ID: 171607
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1c(c(cc(c1)C(=O)C)O)OC
• Canonical SMILES: COc1ccc(cc1O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
• InChIKey: YLTGFGDODHXMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-4-(^2H₃)methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-hydroxy-4-(^2H₃)methoxyphenyl]ethanone
• Synonyms: 1-(3-Hydroxy-4-methoxyphenyl)ethanone-d3; 3'-Hydroxy-4'-methoxy-acetophenone-d3; 2-Methoxy-5-acetylphenol-d3; 3'-Hydroxy-4'-methoxyacetophenone-d3; 5-Acetyl-2-methoxyphenol-d3; Acetoisovanillone-d3; NSC 30050-d3; Isoacetovanillone-d3

Database IDs

• PubChem SID: 164227517
• PubChem CID: 71749482

CALCULATED PROPERTIES

• Acid pKa: 9.367807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0695983
• LogD (pH = 7.4): 1.0650383
• Log P: 1.0696567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.197468 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - I780002

Volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.

REFERENCES

• Fernandez de Simon, B., et al.: J. Agric. Food Chem., 57, 3217 (2002)
• Smith, C., et al.: Toxicol. Sci., 69, 265 (2002)
• Sun, L., et al.: Anticancer Res., 24, 179 (2002)