Maleic anhydride (CHEM004139)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:35:43 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004139
Identification
Common NameMaleic anhydride
ClassSmall Molecule
DescriptionA cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-FurandioneChEBI
cis-Butenedioic anhydrideChEBI
Dihydro-2,5-dioxofuranChEBI
MAChEBI
Maleic acid anhydrideChEBI
Toxilic anhydrideChEBI
Maleate anhydrideGenerator
2,5 FurandionesMeSH
2,5-FurandionesMeSH
Anhydride, maleicMeSH
Anhydrides, maleicMeSH
Maleic anhydrideMeSH
Maleic anhydridesMeSH
Chemical FormulaC4H2O3
Average Molecular Mass98.057 g/mol
Monoisotopic Mass98.000 g/mol
CAS Registry Number108-31-6
IUPAC Name2,5-dihydrofuran-2,5-dione
Traditional Namemaleic anhydride
SMILESO=C1OC(=O)C=C1
InChI IdentifierInChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H
InChI KeyFPYJFEHAWHCUMM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • 2-furanone
  • Carboxylic acid anhydride
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility128 g/LALOGPS
logP0.02ALOGPS
logP0.56ChemAxon
logS0.12ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.4 m³·mol⁻¹ChemAxon
Polarizability7.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fba-9000000000-076b3df6610ba137eb2eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-5f6845ace508aeaa87d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-cf7ac51b61d4c8e9cbc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-ede838acdc33a7a4b613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-cc8e285ae469d64c11b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-9000000000-62adcf1aa8a542f56814Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-53b4cefef5376dc76cb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-9000000000-87c59362a17d1ea2f957Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-9000000000-ce3a4cd3672b1e603c24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-b0461a540698308bc1dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-9000000000-ecbf5c459973ee633721Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-1ffa1bf7e22e198f9374Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-aabfe4f454de332b7688Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0254311
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMaleic_anhydride
Chemspider ID7635
ChEBI ID474859
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1789402
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24315947
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26073302
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26328347
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26639665
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26961914
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3711550