Cocaine

• Formula: C₁₇H₂₁NO₄
• Molecular weight: 303.3529
• IUPAC Standard InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1 Copy

  
• IUPAC Standard InChIKey: ZPUCINDJVBIVPJ-PFSRBDOWSA-N Copy
• CAS Registry Number: 50-36-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Stereoisomers:
  • Pseudococaine
  • Allococaine
• Other names: 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]-; 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester); L-Cocaine; Benzoylmethylecgonine; Ecgonine, methyl ester, benzoate (ester); Neurocaine; 2β-Carbomethoxy-3β-benzoyloxytropane; 2β-Tropanecarboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester); 1-α-H,5-α-H-Tropane-2-β-carboxylic acid, 3-β-hydroxy-, methyl ester, benzoate; Bernice; Bernies; Burese; Cecil; Cholly; Coke; Corine; Ecgonine, methyl ester, benzoate; Eritroxilina; Erytroxylin; Girl; Gold dust; Happy dust; Kokain; Kokan; Kokayeen; Methyl 3-β-hydroxy-1-α-H,5-α-H-tropane-2-β-carboxylate benzoate; Star dust; 2-β-Tropanecarboxylic acid, 3-β-hydroxy-, methyl ester, benzoate; 3-Tropanylbenzoate-2-carboxylic acid methyl ester; Methyl 3β-hydroxy-1αH,5αH-tropane-2β-carboxylate benzoate (ester); 3β-Hydroxy-2β-tropanecarboxylic acid methyl ester, benzoate; 2-Methyl-3β-hydroxy-1αH,5αH-tropane-2β-carboxylate benzoate (ester); (1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate
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• Information on this page:
  • Kovats' RI, non-polar column, isothermal
  • References
  • Notes
• Other data available:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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Kovats' RI, non-polar column, isothermal

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

Go To: Top, Kovats' RI, non-polar column, isothermal, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]

Musumarra, Scarlata, et al., 1987
Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 1987, 11, 4, 154-163, https://doi.org/10.1093/jat/11.4.154 . [all data]

Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5 . [all data]

Mari, Bertol, et al., 1984
Mari, F.; Bertol, E.; Tosti, M., Benzoyltropeine, an unusual substance in street heroin samples, Bull. Narc., 1984, 1, 59-67. [all data]

Berninger and Möller, 1977
Berninger, H.; Möller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 1977, 37, 4, 295-305, https://doi.org/10.1007/BF00330821 . [all data]

Notes

Go To: Top, Kovats' RI, non-polar column, isothermal, References

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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