Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2019-11-26 03:00:12 UTC
Primary IDFDB004747
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Hexadecene
Description1-hexadecene, also known as cetene or alpha-hexadecylene, 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 can be found in safflower, which makes 1-hexadecene a potential biomarker for the consumption of this food product. 1-hexadecene is more reactive than other hexadecene isomers, giving it a number of useful applications. For instance, 1-hexadecane is widely used as a surfactant in lubricating fluid, a drilling fluid in the boring and drilling industry, and in paper sizing .
CAS Number629-73-2
Structure
Thumb
Synonyms
SynonymSource
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
α-hexadecenebiospider
1-n-Hexadecenebiospider
Alpha-hexadecenebiospider
Alpha-hexadecylenebiospider
Dialene 16biospider
Gulftene 16biospider
Hexadec-1-enebiospider
Hexadecenebiospider
Hexadecene-1biospider
n-Hexadec-1-enebiospider
Neodene 16biospider
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
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
Chemical FormulaC16H32
IUPAC namehexadec-1-ene
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCCCCCCC=C
Average Molecular Weight224.4253
Monoisotopic Molecular Weight224.250401024
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point4.1 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Hexadecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059m-9600000000-f902409e5958a942254aSpectrum
Predicted GC-MS1-Hexadecene, 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
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12395
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID1-HEXADECENE
BIGG IDNot Available
KNApSAcK IDC00035560
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).