Trigonelline

• Formula: C₇H₇NO₂
• Molecular weight: 137.1360
• IUPAC Standard InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 Copy

  
• IUPAC Standard InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N Copy
• CAS Registry Number: 535-83-1
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt; Betaine nicotinate; Caffearine; Coffearin; Coffearine; Gynesine; Trigenolline; Betain nicotinate; 3-Carboxy-1-methylpyridinium hydroxide inner salt; N-Methylnicotinate; N-Methylnicotinic acid; N'-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigonellin; 1-methylpyridinio-3-carboxylate
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• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
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Gas phase ion energetics data

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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: John E. Bartmess

View reactions leading to C₇H₇NO₂⁺ (ion structure unspecified)

De-protonation reactions

C₇H₆NO₂ +  =

By formula: C₇H₆NO₂ + H⁺ = C₇H₇NO₂

References

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

Wang, Broadus, et al., 2000
Wang, X.B.; Broadus, K.M.; Wang, L.S.; Kass, S.R., Photodetachment of the first zwitterionic anions in the gas phase: Probing intramolecular Coulomb repulsion and attraction, J. Am. Chem. Soc., 2000, 122, 34, 8305-8306, https://doi.org/10.1021/ja001943z . [all data]

Broadus and Kass, 2000
Broadus, K.M.; Kass, S.R., Probing Electrostatic Effects: Formation and Characterization of Zwitterionic Ions and their Neutral Counterparts in the Gas Phase, J. Am. Chem. Soc., 2000, 122, 37, 9014, https://doi.org/10.1021/ja0016708 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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