4-(4-hydroxyphenyl)(1,1,1,3,3-2H5)butan-2-one

• ChemBase ID: 170984
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1c(ccc(c1)CCC(=O)C)O
• Canonical SMILES: CC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
• InChIKey: NJGBTKGETPDVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)(1,1,1,3,3-^2H₅)butan-2-one
• IUPAC Traditional name: 4-(4-hydroxyphenyl)(1,1,1,3,3-^2H₅)butan-2-one
• Synonyms: (4-Hydroxybenzyl)acetone-d5; (p-Hydroxybenzyl)acetone-d5; 1-(4-Hydroxyphenyl)-3-butanone-d5; 1-(p-Hydroxyphenyl)-3-butanone-d5; 4-(3-Oxobutyl)phenol-d5; 4-(4-Hydroxyphenyl)-2-butanone-d5; 4-(p-Hydroxyphenyl)-2-butanone-d5; Frambinone-d5; NSC 26515-d5; Oxyphenylon-d5; Raspberry Ketone-d5; Rheosmin-d5; 4-(4'-Hydroxyphenyl)-2-butanone-d5

Database IDs

• CAS Number: 182219-43-8
• PubChem SID: 164226894
• PubChem CID: 46781858

CALCULATED PROPERTIES

• Acid pKa: 9.505301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0815804
• LogD (pH = 7.4): 2.0782483
• Log P: 2.081623
• Molar Refractivity: 47.4986 cm^3
• Polarizability: 18.36709 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H949107

The primary aroma compound of red raspberries, used in perfume compositions, shampoos, cosmetics and as a food additive.

REFERENCES

• Aggarwal, S., et al.: Mol. Pharmacol., 69, 195 (2006)
• Beekwilder, J., et al.: Biotechnol. J., 2, 1270 (2006)
• Akiyama, M., et al.: J. Food Sci., 72, C388 (2006)