Cocaethylene
[CAS# 529-38-4]

Identification

• Name: Cocaethylene
• Synonyms: (2R,3S)-8-Methyl-3-(Oxo-Phenylmethoxy)-8-Azabicyclo[3.2.1]Octane-2-Carboxylic Acid Ethyl Ester; (2R,3S)-3-(Benzoyloxy)-8-Methyl-8-Azabicyclo[3.2.1]Octane-2-Carboxylic Acid Ethyl Ester; Ethyl (2R,3S)-8-Methyl-3-Phenylcarbonyloxy-8-Azabicyclo[3.2.1]Octane-2-Carboxylate
• Molecular Formula: C₁₈H₂₃NO₄
• Molecular Weight: 317.38
• CAS Registry Number: 529-38-4
• SMILES: [C@H]1(C3N(C(C[C@@H]1OC(=O)C2=CC=CC=C2)CC3)C)C(OCC)=O
• InChI: 1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1
• InChIKey: NMPOSNRHZIWLLL-SSHXOBKSSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 408.8±45.0°C at 760 mmHg (Cal.)
• Flash point: 201.0±28.7°C (Cal.)