4-(hydroxymethyl)-2,6-dimethylphenyl acetate

• ChemBase ID: 312396
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(cc(cc1C)CO)C)OC(=O)C
• Canonical SMILES: OCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C11H14O3/c1-7-4-10(6-12)5-8(2)11(7)14-9(3)13/h4-5,12H,6H2,1-3H3
• InChIKey: PCGGJNYPXBKTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate
• Synonyms: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate

Database IDs

• CAS Number: 915920-75-1
• MDL Number: MFCD08753018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8399998
• LogD (pH = 7.4): 1.8399998
• Log P: 1.8399998
• Molar Refractivity: 54.0887 cm^3
• Polarizability: 20.744104 Å^3
• Polar Surface Area: 46.53 Å^2