ethyl 2-(4-tert-butylphenyl)-2-oxoacetate

• ChemBase ID: 81472
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O(CC)C(=O)C(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H18O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: VQDPLASXAHWKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-tert-butylphenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-tert-butylphenyl)-2-oxoacetate
• Synonyms: ethyl 2-(4-tert-butylphenyl)-2-oxoacetate; Ethyl (4-tert-butylphenyl)(oxo)acetate

Database IDs

• MDL Number: MFCD01934865
• PubChem SID: 162068591
• PubChem CID: 2736378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.771579
• LogD (pH = 7.4): 3.771579
• Log P: 3.771579
• Molar Refractivity: 66.4393 cm^3
• Polarizability: 25.789074 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-110°C/0.1mm
• Hydrophobicity(logP): 3.816

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%