rel-(1r,4r)-4-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 815852
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: [C@@H]1(CC[C@@H](CC1)C)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-
• InChIKey: QTDXSEZXAPHVBI-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-methylcyclohexane-1-carboxylic acid
• Synonyms: TRANS-4-METHYLCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 13064-83-0

CALCULATED PROPERTIES

• Acid pKa: 4.8948717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4762659
• LogD (pH = 7.4): -0.2900723
• Log P: 2.1771755
• Molar Refractivity: 38.3945 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%