Showing Compound Card for 1-Tridecene (CDB005836)

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Record Information
Version1.0
Created at2020-04-27 17:01:25 UTC
Updated at2021-01-04 18:49:24 UTC
CannabisDB IDCDB005836
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Tridecene
Description1-Tridecene or n-Tridecene also known as alpha-Tridecene or Tridecylene is a linear alkene with 13 carbons. It belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 1-Tridecene is also classified as an acyclic olefin. It is one of several structural isomers of tridecene which differ in the position of double bond. There are two known stereoisomers of 1-Tridecene including cis- and trans-1-Tridecene. 1-Tridecene is a very hydrophobic molecule that is practically insoluble in water, and relatively neutral. 1-Tridecene exists as a colorless liquid with a mild pleasant odor. 1-Tridecene occurs naturally and is a constituent of coconut (Cocos nucifera) flesh and is present in heated oils of peanut, sunflower and butter. It has also been detected in water lilly, bay laurel, olive oil (https://doi.org/10.3724/SP.J.1447.GOST.2018.18052), cauliflower, milk or milk products and grapes which makes 1-tridecene a potential biomarker for the consumption of these foods. Tridecenes are found in cannabis smoke. 1-Tridecene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Tridec-1-eneMeSH
TrideceneMeSH
1-TridecyleneHMDB
alpha-TrideceneHMDB
Tridec-1-eneHMDB
Tridecene-1HMDB
TridecyleneHMDB
Chemical FormulaC13H26
Average Molecular Weight182.35
Monoisotopic Molecular Weight182.2035
IUPAC Nametridec-1-ene
Traditional Name1-tridecene
CAS Registry Number2437-56-1
SMILES
CCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3
InChI KeyVQOXUMQBYILCKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-13 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.89ALOGPS
logP5.94ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.66 m³·mol⁻¹ChemAxon
Polarizability25.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Tridecene, non-derivatized, GC-MS Spectrumsplash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0Spectrum
GC-MS1-Tridecene, non-derivatized, GC-MS Spectrumsplash10-01wk-9400000000-2ba0ec20f0b2ccfde7b0Spectrum
Predicted GC-MS1-Tridecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-c1ff8e2ebb83cb19e6f2Spectrum
Predicted GC-MS1-Tridecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-c37c5b91006572c12daa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4900000000-d68d3f6649eaa1194c152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-a2a78644250de2e57e1a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-08fab17480f0a8f153f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-ac7e1ae306de922873bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-7900000000-a839e096706dfbdb7e6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ac4-9100000000-2c95ad35121d55cee2cd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-14d2ecaa2c7cb0e4a4e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eb28f0f20627404c83cd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a403d3b5ba70bb1e7cd42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-a403d3b5ba70bb1e7cd42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-010r-6900000000-1ddc63fec10823fa50322021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030930
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002899
KNApSAcK IDC00058045
Chemspider ID16180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17095
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available