Showing Compound Card for Tetradecened (CDB005839)

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Record Information
Version1.0
Created at2020-04-27 17:01:43 UTC
Updated at2021-01-04 18:49:24 UTC
CannabisDB IDCDB005839
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTetradecened
Description1-Tetradecene or n-Tetradec-1-ene, also known as alpha-tetradecene, is a 14-carbon linear alkene. 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. An unbranched fourteen-carbon alkene with one double bond between C-1 and C-2. 1-Tetradecene is one of several structural isomers of tetradecene which differ in the position of double bond. 1-Tetradecene is also classified as an acyclic olefin. It is a very hydrophobic molecule that is practically insoluble in water, and relatively neutral. 1-Tetradecene exists as a colorless liquid with a mild pleasant odor. It is used as a solvent and an emollient in perfumes, flavors, medicines, dyes, oils and resins.1-Tetradecene occurs naturally and is found in several plants including safflower, which makes 1-tetradecene a potential biomarker for the consumption of these foods. Tetradecenes are found in cannabis smoke. 1-Tetradecene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-TetradecyleneChEBI
alpha-TetradeceneChEBI
N-Tetradec-1-eneChEBI
a-TetradeceneGenerator
Α-tetradeceneGenerator
Chemical FormulaC14H28
Average Molecular Weight196.37
Monoisotopic Molecular Weight196.2191
IUPAC Nametetradec-1-ene
Traditional Name1-tetradecene
CAS Registry Number1120-36-1
SMILES
CCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3
InChI KeyHFDVRLIODXPAHB-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

Biological location:

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
logP7.27ALOGPS
logP6.38ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity66.26 m³·mol⁻¹ChemAxon
Polarizability28.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-c164fdcba229cacaea87Spectrum
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-2064e9ca5f6367c98603Spectrum
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-283472fd7bc74e3efa11Spectrum
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-c164fdcba229cacaea87Spectrum
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-2064e9ca5f6367c98603Spectrum
GC-MSTetradecened, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-283472fd7bc74e3efa11Spectrum
Predicted GC-MSTetradecened, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05ad-9500000000-801949ad5af4d0207be4Spectrum
Predicted GC-MSTetradecened, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-20b95c47acb1dfd9eb9d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4900000000-dc50a9b1f705b9a044e52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-271e5d12b0d51972a6dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3855469bf5809e8ac0a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-243fbd8bc54f091a80c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-6900000000-c70969ed1dae5d7d0c782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0592-9200000000-be4b246325ea3d93e2a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-ff19083f751743f2d8942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-141922a730f36877bc572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a144c2e247ea7109ab952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a144c2e247ea7109ab952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r2-3900000000-de3fa65d41f5fb256e1f2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061834
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004769
KNApSAcK IDNot Available
Chemspider ID13622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14260
PDB IDNot Available
ChEBI ID77505
References
General ReferencesNot Available