Record Information
Version1.0
Creation date2010-04-08 22:09:55 UTC
Update date2019-11-26 03:05:51 UTC
Primary IDFDB011972
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl hydrogen fumarate
DescriptionMethyl hydrogen fumarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Methyl hydrogen fumarate.
CAS Number2756-87-8
Structure
Thumb
Synonyms
SynonymSource
Methyl hydrogen fumaric acidGenerator
(2E)-4-Methoxy-4-oxo-2-butenoic acidHMDB
2-Butenedioic acid (e)-, monomethyl esterHMDB
Fumaric acid monomethyl esterHMDB
Fumaric acid, methyl esterHMDB
Fumaric acid, monomethyl esterHMDB
mono-Methyl fumarateHMDB
Monomethyl fumarateHMDB
(2E)-4-methoxy-4-oxo-2-butenoic acidbiospider
2-Butenedioic acid (E)-, monomethyl esterbiospider
Methyl hydrogen fumaratedb_source
Mono-methyl fumaratebiospider
Predicted Properties
PropertyValueSource
Water Solubility40.1 g/LALOGPS
logP0.39ALOGPS
logP0.34ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.38 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H6O4
IUPAC name(2Z)-4-methoxy-4-oxobut-2-enoic acid
InChI IdentifierInChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-
InChI KeyNKHAVTQWNUWKEO-IHWYPQMZSA-N
Isomeric SMILESCOC(=O)\C=C/C(O)=O
Average Molecular Weight130.0987
Monoisotopic Molecular Weight130.02660868
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.16%; H 4.65%; O 49.19%DFC
Melting PointMp 144.5°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl hydrogen fumarate, non-derivatized, GC-MS Spectrumsplash10-0w4i-9200000000-7ecdda048539e621b07dSpectrum
GC-MSMethyl hydrogen fumarate, non-derivatized, GC-MS Spectrumsplash10-0w4i-9200000000-7ecdda048539e621b07dSpectrum
Predicted GC-MSMethyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9100000000-a71e4aca283871539c13Spectrum
Predicted GC-MSMethyl hydrogen fumarate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9600000000-8efaa5768632c7796b34Spectrum
Predicted GC-MSMethyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9800000000-ee99c15b22a4380c2247Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qj-9400000000-0ec372c378315e5aedcaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1050121173fb2950a861Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-6900000000-5f7c980abbdf59d517e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9500000000-a9be74a48537ffa1d750Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-9000000000-9d252af084e5819ba8ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-54db977ec5b7475bbb34Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-9000000000-3181d15ded39f2fedf50Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v4i-9000000000-702b29335347d8bb1ecbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9100000000-62bb6c6140de0869d984Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbl-9000000000-72597347cc177bae0e65Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-9a7c01bcfdc820a529eeSpectrum
NMRNot Available
ChemSpider ID4510649
ChEMBL IDCHEMBL3181865
KEGG Compound IDNot Available
Pubchem Compound ID5354456
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33809
CRC / DFC (Dictionary of Food Compounds) IDCVQ85-P:HCD32-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference