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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:40 UTC
Update Date2023-02-21 17:29:27 UTC
HMDB IDHMDB0059827
Secondary Accession Numbers
  • HMDB59827
Metabolite Identification
Common Name3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-
Description3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
Traditional Name1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(C)CC(C)(CC1)C=O
InChI Identifier
InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3
InChI KeyHPPUQZZCHCEJEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38621
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available