Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2018-01-23 18:56:44 UTC
Primary IDFDB003087
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Pentadecene
DescriptionOccurs in beef and oakmoss oleoresin. 1-Pentadecene is found in many foods, some of which are animal foods, burdock, safflower, and watermelon.
CAS Number13360-61-7
Structure
Thumb
Synonyms
SynonymSource
PentadeceneChEBI
Pentadec-1-eneHMDB
Predicted Properties
PropertyValueSource
Water Solubility6.8e-05 g/LALOGPS
logP7.7ALOGPS
logP6.83ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity70.86 m³·mol⁻¹ChemAxon
Polarizability30.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H30
IUPAC namepentadec-1-ene
InChI IdentifierInChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
InChI KeyPJLHTVIBELQURV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC=C
Average Molecular Weight210.3987
Monoisotopic Molecular Weight210.23475096
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 85.63%; H 14.37%DFC
Melting PointMp -2.8°DFC
Boiling PointBp10 133-137°DFC
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-06r2-9730000000-8374242367c2058d6c2dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-06r2-9730000000-8374242367c2058d6c2dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059m-9500000000-a2911696a777e97475c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-3a9fd28abab0a8b0e318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6970000000-81bd38232ec2f60934a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-1080d8befe46cc5473b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-85a2bf57b14fbab1c545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-87d212b1d3eb4af3d7ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-6920000000-8bcf27bdad984244a1f8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-2416b90fd0fb0999a2f4View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID24142
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25913
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31082
CRC / DFC (Dictionary of Food Compounds) IDCQP45-P:CQP45-P
EAFUS IDNot Available
Dr. Duke ID1-PENTADECENE|PENTADEC-1-ENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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 / Bioactivities
DescriptorIDDefinitionReference
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
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).