4-propanoylphenyl 2,2-dimethylpropanoate

• ChemBase ID: 113061
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(Oc1ccc(C(=O)CC)cc1)C(C)(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C14H18O3/c1-5-12(15)10-6-8-11(9-7-10)17-13(16)14(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: CZDYREYTQIPCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanoylphenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-propanoylphenyl 2,2-dimethylpropanoate
• Synonyms: 4-propanoylphenyl 2,2-dimethylpropanoate

Database IDs

• CAS Number: 120703-45-9
• PubChem SID: 162097768
• PubChem CID: 19170890

CALCULATED PROPERTIES

• Acid pKa: 16.734146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6382265
• LogD (pH = 7.4): 3.6382265
• Log P: 3.6382265
• Molar Refractivity: 65.9225 cm^3
• Polarizability: 25.852242 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%