3-(4-ethylphenyl)propanoic acid

• ChemBase ID: 10621
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1c(ccc(c1)CCC(=O)O)CC
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C11H14O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: MUQCDEGKKWQCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)propanoic acid
• Synonyms: 3-(4-Ethylphenyl)propanoic acid; 3-(4-Ethylphenyl)propionic acid

Database IDs

• CAS Number: 64740-36-9
• MDL Number: MFCD03425687
• PubChem SID: 160973928
• PubChem CID: 2064039

CALCULATED PROPERTIES

• Acid pKa: 4.8937745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3117652
• LogD (pH = 7.4): 0.54530615
• Log P: 3.013553
• Molar Refractivity: 51.6088 cm^3
• Polarizability: 19.964413 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%