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Substance Name: Mesaconic acid
RN: 498-24-8
UNII: 90UTM639KK
InChIKey: HNEGQIOMVPPMNR-NSCUHMNNSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C5-H6-O4

Molecular Weight

  • 130.0984
 
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Names and Synonyms

Name of Substance

  • Mesaconic acid

Synonyms

  • 2-Methylfumaric acid
  • 4-02-00-02231 (Beilstein Handbook Reference)
  • BRN 1722680
  • Butenedioic acid, methyl-, (E)-
  • EINECS 207-859-2
  • Fumaric acid, methyl-
  • Kyselina mesakonova
  • Kyselina mesakonova [Czech]
  • Mesaconate
  • Mesaconic acid
  • Methylfumaric acid
  • NSC 65438
  • trans-1-Propene-1,2-dicarboxylic acid
  • trans-2-Methyl-2-butenedioic acid
  • UNII-90UTM639KK

Systematic Names

  • 2-Butenedioic acid, 2-methyl-, (2E)-
  • 2-Butenedioic acid, 2-methyl-, (E)- (9CI)
  • Mesaconic acid

Registry Numbers

CAS Registry Number

  • 498-24-8

FDA UNII

  • 90UTM639KK

System Generated Number

  • 0000498248

Structure Descriptors

InChI

1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

InChIKey

HNEGQIOMVPPMNR-NSCUHMNNSA-N

Smiles

C/C(=C\C(=O)O)/C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 147, 1954.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 204.5 deg C   EXP
log P (octanol-water) 0.600 (none)   EST
Water Solubility 2.63E+04 mg/L 18 EXP
Atmospheric OH Rate Constant 1.18E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.