5-(4-methylphenyl)pentanoic acid

• ChemBase ID: 265478
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(O)CCCCc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)C
• InChI: InChI=1S/C12H16O2/c1-10-6-8-11(9-7-10)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
• InChIKey: UYONRHRQXUQJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-methylphenyl)pentanoic acid
• Synonyms: 5-(4-methylphenyl)pentanoic acid

Database IDs

• MDL Number: MFCD04972093
• PubChem SID: 164321388
• PubChem CID: 15497666

CALCULATED PROPERTIES

• Acid pKa: 4.7596955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6459625
• LogD (pH = 7.4): 0.8695461
• Log P: 3.4581215
• Molar Refractivity: 56.2098 cm^3
• Polarizability: 21.731441 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%