1-(4-hydroxy-3-methoxyphenyl)(2H5)propan-2-one

• ChemBase ID: 179459
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1cc(c(cc1CC(=O)C)OC)O
• Canonical SMILES: COc1cc(ccc1O)CC(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3
• InChIKey: LFVCJQWZGDLHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propan-2-one
• IUPAC Traditional name: 1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propan-2-one
• Synonyms: 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone-d5; (4-Hydroxy-3-methoxyphenyl)acetone-d5; 2-Propiovanillone-d5; Guaiacylacetone-d5; Methyl Vanillyl Ketone-d5; NSC 16690-d5; Vanillyl Methyl Ketone-d5

Database IDs

• PubChem SID: 164235369
• PubChem CID: 71752927

CALCULATED PROPERTIES

• Acid pKa: 9.93864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4793674
• LogD (pH = 7.4): 1.4781367
• Log P: 1.479383
• Molar Refractivity: 49.3608 cm^3
• Polarizability: 19.05266 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: CD3OD; CDCl3
• Apperance: Oil

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - V097627

Labelled Vanillyl Methyl Ketone (V097625). Volatile aromatic compound released from hard woods. It is often found in wine that has been aged in wood barrels contributing to the wine’s flavor profile. It is also released during combustion, giving flavor

REFERENCES

• Zhang, B., et al.: App. Biochem. Biotechnol., 147, 119 (2008)
• Fernandez de Simon, B., et al.: J. Agric. Food Chem., 57, 3217 (2008)
• Conde, E., et al.: Food Chem., 114, 806 (2008)