Nicotinic acid, 2-tert-butyl-4-cyclohexylphenyl ester, 1-oxide
[CAS# 95240-93-0]

Identification

• Name: Nicotinic acid, 2-tert-butyl-4-cyclohexylphenyl ester, 1-oxide
• Synonyms: (2-Tert-Butyl-4-Cyclohexyl-Phenyl) 1-Oxidopyridin-1-Ium-3-Carboxylate; 1-Oxido-3-Pyridin-1-Iumcarboxylic Acid (2-Tert-Butyl-4-Cyclohexylphenyl) Ester; 1-Oxidopyridin-1-Ium-3-Carboxylic Acid (2-Tert-Butyl-4-Cyclohexyl-Phenyl) Ester
• Molecular Formula: C₂₂H₂₇NO₃
• Molecular Weight: 353.46
• CAS Registry Number: 95240-93-0
• SMILES: C2=C(C1CCCCC1)C=CC(=C2C(C)(C)C)OC(=O)C3=CC=C[N+](=C3)[O-]
• InChI: 1S/C22H27NO3/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)26-21(24)18-10-7-13-23(25)15-18/h7,10-16H,4-6,8-9H2,1-3H3
• InChIKey: PKTVPGYSIOIYJT-UHFFFAOYSA-N

Properties

• Density: 1.12g/cm³ (Cal.)
• Boiling point: 552.837°C at 760 mmHg (Cal.)
• Flash point: 288.146°C (Cal.)