2-(4-hydroxyphenyl)ethyl acetate

• ChemBase ID: 159004
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1c(ccc(c1)CCOC(=O)C)O
• Canonical SMILES: CC(=O)OCCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
• InChIKey: LDLOCPJLLDCCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)ethyl acetate
• IUPAC Traditional name: 2-(4-hydroxyphenyl)ethyl acetate
• Synonyms: 4-Hydroxy-benzeneethanol 1-Acetate; Acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester; 2-(p-Hydroxyphenyl)ethyl Acetate; 4-Hydroxyphenethyl Acetate; 4-(2-Acetoxy-ethyl)phenol

Database IDs

• CAS Number: 58556-55-1
• PubChem SID: 162253139
• PubChem CID: 637753

CALCULATED PROPERTIES

• Acid pKa: 9.503741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6320746
• LogD (pH = 7.4): 1.6287304
• Log P: 1.6321174
• Molar Refractivity: 48.7613 cm^3
• Polarizability: 19.06637 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A165595

Tyrosol derivative

REFERENCES

• Krichene, D., et al.: J. Food Biochem., 31, 179 (2007)
• Mateos, R., et al.: J. Agric. Food Chem., 56, 10960 (2007)