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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:37 UTC
Update Date2019-07-23 07:17:12 UTC
HMDB IDHMDB0061792
Secondary Accession Numbers
  • HMDB61792
Metabolite Identification
Common Name3-Methylene-1,5,5-trimethylcyclohexene
Description3-Methylene-1,5,5-trimethylcyclohexene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 3-Methylene-1,5,5-trimethylcyclohexene is possibly neutral.
Structure
Data?1563866232
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name1,5,5-trimethyl-3-methylidenecyclohex-1-ene
Traditional Name1,5,5-trimethyl-3-methylidenecyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC1=CC(=C)CC(C)(C)C1
InChI Identifier
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3
InChI KeyZKXYHQFGFMZPPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

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
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP10(4.08) g/LALOGPS
logP10(3.08) g/LChemAxon
logS10(-2.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.35 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.33531661259
DarkChem[M-H]-129.70731661259
DeepCCS[M+H]+139.02230932474
DeepCCS[M-H]-136.4530932474
DeepCCS[M-2H]-172.2230932474
DeepCCS[M+Na]+147.61430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C11144.9Standard polar33892256
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C1934.0Standard non polar33892256
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C1922.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-8900000000-53e88a5fb2a71c483dbd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Positive-QTOFsplash10-000i-0900000000-af45041ca5f022efcab52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Positive-QTOFsplash10-000i-3900000000-9481af975f129e9816262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Positive-QTOFsplash10-0ar9-9000000000-5217ce3951181e0ce3c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-11e686181eaf8697c8c52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-c538f0e089911c107a902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Negative-QTOFsplash10-000i-2900000000-7535f3bf323253089eb92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Positive-QTOFsplash10-053i-9400000000-fc3d10139b1428f9c4392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Positive-QTOFsplash10-004j-9000000000-108ce7cbeac8e48fef4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Positive-QTOFsplash10-004r-9000000000-2af91e7fd6460c3718e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Negative-QTOFsplash10-00kr-0900000000-eb33fdd61fabad2086402021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
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 Compound140110
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