rel-(1r,4s)-4-butylcyclohexane-1-carboxylic acid

• ChemBase ID: 815823
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: [C@@H]1(CC[C@@H](CC1)CCCC)C(=O)O
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10-
• InChIKey: BALGERHMIXFENA-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4s)-4-butylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4s)-4-butylcyclohexane-1-carboxylic acid
• Synonyms: TRANS-4-BUTYLCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 38289-28-0

CALCULATED PROPERTIES

• Acid pKa: 5.0472255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9273164
• LogD (pH = 7.4): 1.184175
• Log P: 3.5108817
• Molar Refractivity: 52.1975 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%