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

• ChemBase ID: 816266
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: [C@@H]1(CC[C@@H](CC1)CC)C(=O)O
• Canonical SMILES: CC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C9H16O2/c1-2-7-3-5-8(6-4-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-
• InChIKey: UNROFSAOTBVBBT-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6833-47-2

CALCULATED PROPERTIES

• Acid pKa: 4.955655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9687657
• LogD (pH = 7.4): 0.2101491
• 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

Product Information

• Purity: 98%