ethyl cyclohexanecarboxylate

• ChemBase ID: 110097
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCOC(=O)C1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCCCC1
• InChI: InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
• InChIKey: JJOYCHKVKWDMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyclohexanecarboxylate
• IUPAC Traditional name: ethyl cyclohexanecarboxylate
• Synonyms: ETHYL CYCLOHEXANECARBOXYLATE; Cyclohexanecarboxylic acid ethyl ester; Ethyl cyclohexanecarboxylate; 环己烷甲酸乙酯

Database IDs

• CAS Number: 3289-28-9
• EC Number: 221-945-7
• MDL Number: MFCD00041734
• Beilstein Number: 2042698
• PubChem SID: 162096360
• PubChem CID: 18686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3928585
• LogD (pH = 7.4): 2.3928585
• Log P: 2.3928585
• Molar Refractivity: 43.3636 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194-196°C; 195°C
• Density: 0.936
• Refractive Index: 1.4420

Safety Information

• RTECS: GU8490000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• TSCA Listed: 是

Product Information

• Purity: 98+%