4-[4-(propan-2-yl)phenyl]butanoic acid

• ChemBase ID: 306624
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(O)CCCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CCCC(=O)O)C
• InChI: InChI=1S/C13H18O2/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
• InChIKey: COMUZXZDTNYSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]butanoic acid
• IUPAC Traditional name: 4-(4-isopropylphenyl)butanoic acid
• Synonyms: 4-(4-isopropylphenyl)butanoic acid

Database IDs

• CAS Number: 7501-37-3
• MDL Number: MFCD01462082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7037756
• LogD (pH = 7.4): 0.9350411
• Log P: 3.7451406
• Molar Refractivity: 60.7584 cm^3
• Polarizability: 23.649513 Å^3
• Polar Surface Area: 37.3 Å^2