4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate

• ChemBase ID: 171408
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)OC(=O)C(C)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C18H18O4/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3
• InChIKey: KSBBNJZVDXSJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid 4-(4-Hydroxybenzoyl)phenyl Ester; 4-Hydroxy-4'-(trimethylacetoxy)benzophenone

Database IDs

• CAS Number: 114031-67-3
• PubChem SID: 164227318
• PubChem CID: 4155991

CALCULATED PROPERTIES

• Acid pKa: 7.8493743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.533905
• LogD (pH = 7.4): 4.4047966
• Log P: 4.535831
• Molar Refractivity: 83.4492 cm^3
• Polarizability: 32.527664 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Pellets
• Melting Point: 182-184°C

Safety Information

• Storage Condition: -20°C Freezer