4-(4-ethylphenyl)butanoic acid

• ChemBase ID: 306625
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(O)CCCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CCCC(=O)O
• InChI: InChI=1S/C12H16O2/c1-2-10-6-8-11(9-7-10)4-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
• InChIKey: IDXWSFCOUZYCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-ethylphenyl)butanoic acid
• Synonyms: 4-(4-ethylphenyl)butanoic acid

Database IDs

• CAS Number: 5467-53-8
• MDL Number: MFCD01462080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.585714
• LogD (pH = 7.4): 0.8078556
• Log P: 3.4581215
• Molar Refractivity: 56.2098 cm^3
• Polarizability: 21.807104 Å^3
• Polar Surface Area: 37.3 Å^2