ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

• ChemBase ID: 61433
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(=O)(C(C)c1ccc(cc1)CC(C)C)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C15H22O2/c1-5-17-15(16)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3
• InChIKey: HXTFUVWJFLDLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
• IUPAC Traditional name: ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
• Synonyms: Ethyl 2-[4-(2-methylprop-1-yl)phenyl]propionate; Ethyl 2-[4-(2-methylprop-1-yl)phenyl]propanoate; Ethyl 2-(4-isobutylphenyl)propanoate 98%; Ethyl 2-(4-isobutylphenyl)propionate

Database IDs

• CAS Number: 41283-72-1
• MDL Number: MFCD00869901
• PubChem SID: 162027174
• PubChem CID: 170486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.34626
• LogD (pH = 7.4): 4.34626
• Log P: 4.34626
• Molar Refractivity: 70.2496 cm^3
• Polarizability: 27.59545 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%