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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:40 UTC
Update Date2019-07-23 06:33:34 UTC
HMDB IDHMDB0041013
Secondary Accession Numbers
  • HMDB41013
Metabolite Identification
Common NameIsocyclocitral
DescriptionIsocyclocitral belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Isocyclocitral is an extremely weak basic (essentially neutral) compound (based on its pKa). Isocyclocitral is an aldehydic, earthy, and green tasting compound. Outside of the human body,.
Structure
Data?1563863614
Synonyms
ValueSource
2,4,6-Trimethyl-3-cyclohexen-1-carboxaldehydeHMDB
2,4,6-Trimethyl-D3-tetrahydrobenzaldehydeHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
Traditional Name2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CAS Registry Number1335-66-6
SMILES
CC1CC(C)=CC(C)C1C=O
InChI Identifier
InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3
InChI KeyYJSUCBQWLKRPDL-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
Disposition

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP1.96ALOGPS
logP2.19ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.43ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.42 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-5900000000-134e072defb178b59d0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-2e31aa7d933b0fb15bf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-5839b4a1ac93f8702879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-c426f75334fa554d788bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-7545c12bfe047e1a1aaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-484a4c6b05efdfdd1802Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-3900000000-40b90d9d134c54385619Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020876
KNApSAcK IDNot Available
Chemspider ID91388
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101150
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .