Showing Compound Card for Hexadecene (CDB005840)

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Record Information
Version1.0
Created at2020-04-27 17:01:48 UTC
Updated at2021-01-04 18:49:24 UTC
CannabisDB IDCDB005840
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexadecene
Description1-Hexadecene, also known as 1-Cetene or alpha-hexadecene, is a 16-carbon linear alkene. It is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 1-Hexadecene is one of several structural isomers of hexadecene which differ in the position of double bond. 1-Hexadecene is also classified as an acyclic olefin. It exists as a clear liquid at room temperature. 1-hexadecane is widely used as a surfactant in lubricating fluid, a drilling fluid in the boring and drilling industry, and in paper sizing. 1-Hexadecene occurs naturally and can be found in a number of plant foods including cocoa, camembert cheese, mandrake fruit and safflower, which makes 1-Hexadecene a potential biomarker for the consumption of this food product. Hexadecenes are found in cannabis smoke. 1-Hexadecene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-CeteneChEBI
1-N-HexadeceneChEBI
alpha-HexadeceneChEBI
alpha-HexadecyleneChEBI
CeteneChEBI
CetyleneChEBI
Hexadecylene-1ChEBI
N-Hexadec-1-eneChEBI
a-HexadeceneGenerator
Α-hexadeceneGenerator
a-HexadecyleneGenerator
Α-hexadecyleneGenerator
Chemical FormulaC16H32
Average Molecular Weight224.43
Monoisotopic Molecular Weight224.2504
IUPAC Namehexadec-1-ene
Traditional Name1-hexadecene
CAS Registry Number26952-14-7
SMILES
CCCCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
InChI KeyGQEZCXVZFLOKMC-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
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point4 °CWikipedia
Boiling Point285 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.11ALOGPS
logP7.27ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.46 m³·mol⁻¹ChemAxon
Polarizability32.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHexadecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059m-9600000000-f902409e5958a942254aSpectrum
Predicted GC-MSHexadecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-683ff5811ec413f989552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-5890000000-58f47b1f43a66f46eb402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-b438bd1ced4beb5672d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-3140f1708d7d82f462932016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-43fa64b6b6598396c3fa2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-6940000000-e3363c9adec154d28aa72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9150000000-3c16765b1e95aaf2a5622021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0c687cb6dd97b72e77ff2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-00cb09efec388f8d1c752021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-a96118f41a481ce2cc4a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-a96118f41a481ce2cc4a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2940000000-1686cae7666ad801e2a92021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00035560
Chemspider ID11889
KEGG Compound IDNot Available
BioCyc IDCPD-14228
BiGG IDNot Available
Wikipedia Link1-Hexadecene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID77507
References
General ReferencesNot Available