6-cyclohexylhexanoic acid

• ChemBase ID: 812859
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(=O)(CCCCCC1CCCCC1)O
• Canonical SMILES: OC(=O)CCCCCC1CCCCC1
• InChI: InChI=1S/C12H22O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h11H,1-10H2,(H,13,14)
• InChIKey: FIDNHQYXZUPELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexylhexanoic acid
• IUPAC Traditional name: 6-cyclohexylhexanoic acid
• Synonyms: 6-CYCLOHEXYL-HEXANOIC ACID

Database IDs

• CAS Number: 4354-56-7

CALCULATED PROPERTIES

• Acid pKa: 4.9580417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2059069
• LogD (pH = 7.4): 1.4476346
• Log P: 3.8570325
• Molar Refractivity: 56.825 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%