4-hydroxy-2,3,6-trimethylphenyl acetate

• ChemBase ID: 87150
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O(c1c(c(c(cc1C)O)C)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(c(c1C)C)O
• InChI: InChI=1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3
• InChIKey: JFNARRJEBQBMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3,6-trimethylphenyl acetate
• IUPAC Traditional name: 4-hydroxy-2,3,6-trimethylphenyl acetate
• Synonyms: 4-Acetoxy-2,3,5-trimethylphenol; 4-Hydroxy-2,3,6-trimethylphenyl acetate

Database IDs

• CAS Number: 36592-62-8
• MDL Number: MFCD00179416
• PubChem SID: 162074266
• PubChem CID: 119024

CALCULATED PROPERTIES

• Acid pKa: 10.0687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.817194
• LogD (pH = 7.4): 2.8162804
• Log P: 2.8172057
• Molar Refractivity: 54.2949 cm^3
• Polarizability: 20.659407 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant