4-hydroxy-2,3,5-trimethylphenyl 2,2-dimethylpropanoate

• ChemBase ID: 176818
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(c(c(c(cc1OC(=O)C(C)(C)C)C)O)C)C
• Canonical SMILES: Cc1cc(OC(=O)C(C)(C)C)c(c(c1O)C)C
• InChI: InChI=1S/C14H20O3/c1-8-7-11(9(2)10(3)12(8)15)17-13(16)14(4,5)6/h7,15H,1-6H3
• InChIKey: UFMQDNRRAHRPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-hydroxy-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid 4-Hydroxy-2,3,5-trimethylphenyl Ester; 1-Pivaloyl-2,3,5-trimethylhydroquinone

Database IDs

• CAS Number: 112109-69-0
• PubChem SID: 164232728
• PubChem CID: 14930924

CALCULATED PROPERTIES

• Acid pKa: 10.299193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.616735
• LogD (pH = 7.4): 4.6161976
• Log P: 4.616742
• Molar Refractivity: 67.9973 cm^3
• Polarizability: 26.17667 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 120-122°C