Glutaric anhydride (CHEM009249)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:01:08 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009249
Identification
Common NameGlutaric anhydride
ClassSmall Molecule
DescriptionA cyclic dicarboxylic anhydride that is oxane which carries oxo groups at positions 2 and 6. It is used as an intermediate in the production of pharmaceuticals, corrosion inhibitors, and polymers (E.g. epoxy polyesters).
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Glutaric acid anhydrideChEBI
Oxane-2,6-dioneChEBI
Pentanedioic acid anhydrideChEBI
Pentanedioic anhydrideChEBI
Pyroglutaric acidChEBI
Glutarate anhydrideGenerator
Pentanedioate anhydrideGenerator
PyroglutarateGenerator
Glutaric anhydrideMeSH
2H-Pyran-2,6(3H)-dione, dihydroMeSH
Chemical FormulaC5H6O3
Average Molecular Mass114.100 g/mol
Monoisotopic Mass114.032 g/mol
CAS Registry Number108-55-4
IUPAC Nameoxane-2,6-dione
Traditional Nameglutaric anhydride
SMILESO=C1CCCC(=O)O1
InChI IdentifierInChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2
InChI KeyVANNPISTIUFMLH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Dicarboxylic acid or derivatives
  • 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 DescriptorsNot Available
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 Solubility232 g/LALOGPS
logP0.11ALOGPS
logP0.18ChemAxon
logS0.31ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.93 m³·mol⁻¹ChemAxon
Polarizability10.23 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, Positivesplash10-0006-9000000000-596f9548830c68d90daaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-b36b905386e575904ca2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9600000000-53e8cfbadda6783fe311Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9659779477c8f797edc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-a5f93273e7dd04d021f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-9500000000-34ff565de18b02610bafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1f858832b6623c255983Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9500000000-ff34170b121f30b888eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-e116119a213c9cabdceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e99e2956a469229496f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-42002e6dd77cbdfeb6e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-0ba91362b39080d0108dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6733f679aca1b4d065a5Spectrum
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 IDHMDB0252815
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7652
ChEBI ID167482
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=11788736
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1287967
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=13756284
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22122759
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24163484
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25261769
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=2564894
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=28820479
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=29356381
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=29954488
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=30813069
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=31444577
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=31469197
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=32647547
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=33546216
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=5844458
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=5969770