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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 20:01, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 444684455 of page Aconitic_acid for the Chem/Drugbox validation project (updated: '').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 20:01, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 444684455 of page Aconitic_acid for the Chem/Drugbox validation project (updated: '').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 444684455 of page Aconitic_acid with values updated to verified values.
cis-Aconitic acid (top) and trans-Aconitic acid (bottom)
cis-Aconitic acid
trans-Aconitic acid
Names
IUPAC name Prop-1-ene-1,2,3-tricarboxylic acid
Other names Achilleic acid; Equisetic acid; Citridinic acid; Pyrocitric acid
Identifiers
CAS Number
3D model (JSmol)
ChEBI
ChemSpider
MeSH Aconitate
PubChem CID
UNII
InChI
  • InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)Key: GTZCVFVGUGFEME-UHFFFAOYSA-N
  • InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)Key: GTZCVFVGUGFEME-UHFFFAOYAL
SMILES
  • O=C(O)CC(=CC(=O)O)C(=O)O
Properties
Chemical formula C6H6O6
Molar mass 174.108 g·mol
Appearance Colorless crystals
Melting point 190 °C (decomp) (trans isomer), 122 °C (cis isomer)
Acidity (pKa) 2.80, 4.46 (trans isomer)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
  1. cis-aconitate - Compound Summary, PubChem
  2. ' Dawson, R. M. C., et al., Data for Biochemical Research, Oxford, Clarendon Press, 1959.