ethyl 4-tert-butylbenzoate

• ChemBase ID: 85451
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: LIQWHXBLFOERRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-tert-butylbenzoate
• IUPAC Traditional name: ethyl 4-tert-butylbenzoate
• Synonyms: ethyl 4-(tert-butyl)benzoate

Database IDs

• MDL Number: MFCD00015152
• PubChem SID: 162072567
• PubChem CID: 79408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.878587
• LogD (pH = 7.4): 3.878587
• Log P: 3.878587
• Molar Refractivity: 61.4978 cm^3
• Polarizability: 23.87862 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true