2-benzylbutanoic acid

• ChemBase ID: 273801
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(Cc1ccccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,12,13)
• InChIKey: CYVVFWBKWGJMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylbutanoic acid
• IUPAC Traditional name: 2-benzylbutanoic acid
• Synonyms: 2-benzylbutanoic acid

Database IDs

• MDL Number: MFCD01722150
• PubChem SID: 164329711
• PubChem CID: 21881

CALCULATED PROPERTIES

• Acid pKa: 4.817165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.278988
• LogD (pH = 7.4): 0.50567365
• Log P: 3.0431178
• Molar Refractivity: 51.1421 cm^3
• Polarizability: 20.04297 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%