hexahydromethylphthalic anhydride (CHEM043000)

Record Information
Version1.0
Creation Date2016-06-03 10:31:10 UTC
Update Date2026-08-25 11:09:35 UTC
Accession NumberCHEM043000
Identification
Common Namehexahydromethylphthalic anhydride
ClassSmall Molecule
Description
A cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant Type
  • PMT
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hexahydromethyl-1,3-isobenzofurandioneChEBI
Methyl-1,2-cyclohexanedicarboxylic anhydrideChEBI
MHHPAChEBI
Chemical FormulaC9H12O3
Average Molecular Mass168.192 g/mol
Monoisotopic Mass168.079 g/mol
CAS Registry Number25550-51-0
IUPAC Name3a-methyl-octahydro-2-benzofuran-1,3-dione
Traditional Namemhhpa
SMILESCC12CCCCC1C(=O)OC2=O
InChI IdentifierInChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
InChI KeyVYKXQOYUCMREIS-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 Solubility4.63 g/LALOGPS
logP1.99ALOGPS
logP1.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.38 m³·mol⁻¹ChemAxon
Polarizability16.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI ID55461
PubChem Compound ID3016472
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=10617215
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11253036
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11409596
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11758999
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=11926513
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=12934723
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=15054537
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=1789402
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=19772480
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=9034685
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=9253641
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=9348723
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=9686874
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=9878586