2-(3,4-dihydroxyphenyl)ethyl acetate

• ChemBase ID: 171424
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(c(cc(c1)CCOC(=O)C)O)O
• Canonical SMILES: CC(=O)OCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3
• InChIKey: FGJGLFPNIZXRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)ethyl acetate
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)ethyl acetate
• Synonyms: 2-(3,4-Dihydroxyphenyl)ethyl Acetate; 4-[2-(Acetyloxy)ethyl]-1,2-benzenediol; Hydroxytyrosol Acetate; Hydroxytyrosol α-Acetate; Hydroxy Tyrosol α-Acetate

Database IDs

• CAS Number: 69039-02-7
• PubChem SID: 164227334
• PubChem CID: 155240

CALCULATED PROPERTIES

• Acid pKa: 9.284726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3284812
• LogD (pH = 7.4): 1.3229623
• Log P: 1.328552
• Molar Refractivity: 50.7422 cm^3
• Polarizability: 19.703026 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H977005

Hydroxytyrosol α-Acetate is a phenolic compound found in olive oil with antioxidant activity. Hydroxytyrosol α-Acetate contributes to the protective effects against oxidative stress of virgin olive oil.

REFERENCES

• Gordon, M.H. et al.: J. Agric. Food Chem., 49, 2480 (2001)
• Pereira-Caro, G. et al.: Food Chem., 131, 869 (2001)