Hexahydrophthalic anhydride (CHEM015288)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:47:36 UTC
Update Date2016-11-09 01:15:11 UTC
Accession NumberCHEM015288
Identification
Common NameHexahydrophthalic anhydride
ClassSmall Molecule
DescriptionA cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Cyclohexane dicarboxylic anhydrideChEBI
1,2-Cyclohexanedicarboxylic acid anhydrideChEBI
1,2-Cyclohexanedicarboxylic anhydrideChEBI
Cyclohexane-1,2-dicarboxylic acid anhydrideChEBI
Cyclohexane-1,2-dicarboxylic anhydrideChEBI
Hexahydro-1,3-isobenzofurandioneChEBI
Hexahydrophthalic acid anhydrideChEBI
HHPAChEBI
1,2-Cyclohexanedicarboxylate anhydrideGenerator
Cyclohexane-1,2-dicarboxylate anhydrideGenerator
Hexahydrophthalate anhydrideGenerator
AralditeMeSH
Araldite cy 175 OF aralditeMeSH
Araldite cy 179 OF aralditeMeSH
Araldite cy 223MeSH
Araldite D OF aralditeMeSH
Araldite HT 907 OF aralditeMeSH
Hexahydrophthalic anhydrideMeSH
Chemical FormulaC8H10O3
Average Molecular Mass154.165 g/mol
Monoisotopic Mass154.063 g/mol
CAS Registry Number85-42-7
IUPAC Nameoctahydro-2-benzofuran-1,3-dione
Traditional Namehexahydrophthalic anhydride
SMILESO=C1OC(=O)C2CCCCC12
InChI IdentifierInChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
InChI KeyMUTGBJKUEZFXGO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility13.4 g/LALOGPS
logP1.22ALOGPS
logP1.25ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.88 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-001i-9300000000-4682686dda4e2364b67bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-dddca6df06ed39ba2d36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-6f0516602c944a62f83aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ziu-9000000000-0895541e8498bede1e45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-b97ed20a8a6dabe53b27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0900000000-67309788be8e05cfbd6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9500000000-32b7c815b48abcea46ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-73654d9400d77efa204cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-7900000000-f6ee08701081f6af1042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-9300000000-b18d6acd9832aa864277Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-55caab0c9e31716e1c83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-16b8394bb514918723faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-2900000000-c87f91c4cc3338a9dbc6Spectrum
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 IDHMDB0253140
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 ID77282
ChEBI ID103210
PubChem Compound ID85689
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=11409596
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11952343
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=14602520
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=14728981
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=16243718
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=1789402
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=17939153
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23899216
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=4008795
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=8209838
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=8252966
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=8354574
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8865592
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=9348723
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=9878586