ethyl 2-methyl-2-phenylpropanoate

• ChemBase ID: 168522
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1cccc(c1)C(C(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
• InChIKey: OFYSAFPKXXTYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-phenylpropanoate
• IUPAC Traditional name: ethyl 2-methyl-2-phenylpropanoate
• Synonyms: α,α-Dimethyl-benzeneacetic Acid Ethyl Ester; α-methyl-hydratropic Acid Ethyl Ester; Ethyl α,α-Dimethylbenzeneacetate; Ethyl α,α-Dimethylphenylacetate; Ethyl 2-phenylisobutyrate; NSC 29060; Ethyl Dimethylphenylacetate

Database IDs

• CAS Number: 2901-13-5
• PubChem SID: 162262654
• PubChem CID: 232036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2126968
• LogD (pH = 7.4): 3.2126968
• Log P: 3.2126968
• Molar Refractivity: 55.9588 cm^3
• Polarizability: 22.141329 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Yellow Liquid

Safety Information

• Storage Condition: Refrigerator