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

• ChemBase ID: 295761
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CC[C@H]1CC[C@@H](CC1)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: (1s,4r)-4-ethylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4r)-4-ethylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-Ethylcyclohexanecarboxylic acid; 反-4-乙基环己羧酸

Database IDs

• CAS Number: 6833-47-2
• MDL Number: MFCD01076323
• PubChem SID: 180681292
• PubChem CID: 1490288

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

Physical Property

• Melting Point: 48-51°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%