2-cyclohexylpropanoic acid

• ChemBase ID: 60576
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1CCCC(C1)C(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)C1CCCCC1
• InChI: InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: VRLUSLNMNQAPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylpropanoic acid
• IUPAC Traditional name: 2-cyclohexylpropanoic acid
• Synonyms: 2-Cyclohexylpropanoic acid

Database IDs

• CAS Number: 6051-13-4
• MDL Number: MFCD00268172
• PubChem SID: 162026317
• PubChem CID: 99816

CALCULATED PROPERTIES

• Acid pKa: 4.9556456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.968758
• LogD (pH = 7.4): 0.21013999
• Log P: 2.6217442
• Molar Refractivity: 42.9955 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false