Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2020-02-24 19:10:43 UTC
Primary IDFDB003313
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Nonene
Description1-Nonene, also known as alpha-nonene or N-non-1-ene, 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. Thus, 1-nonene is considered to be a hydrocarbon. 1-Nonene has been detected, but not quantified in, fruits. This could make 1-nonene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Nonene.
CAS Number124-11-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP5.14ALOGPS
logP4.16ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.26 m³·mol⁻¹ChemAxon
Polarizability17.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18
IUPAC namenon-1-ene
InChI IdentifierInChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3
InChI KeyJRZJOMJEPLMPRA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC=C
Average Molecular Weight126.2392
Monoisotopic Molecular Weight126.140850576
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
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Nonene, non-derivatized, GC-MS Spectrumsplash10-0avr-9100000000-fb26f86cbef6e79675bbSpectrum
GC-MS1-Nonene, non-derivatized, GC-MS Spectrumsplash10-0avr-9100000000-fb26f86cbef6e79675bbSpectrum
Predicted GC-MS1-Nonene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9000000000-bf1e81f19fae94cfa165Spectrum
Predicted GC-MS1-Nonene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Nonene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3ef540ec3affc60845752016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-7b2bb80241b23eb394992016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e6fc85ba3e1eea7c86982016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-420e3a30b31e16b59bab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-88f45a8651a97cf7c55f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-eb6dda58d2c5928e39d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-7c243a2685a4ed656d5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-ef33a237da80e0aa55b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-03834926e989c0105b932021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-65aa662f717a13bffce52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-65aa662f717a13bffce52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9100000000-2d5eaa5931826dc9b5202021-09-23View Spectrum
NMRNot Available
ChemSpider ID29025
ChEMBL IDNot Available
KEGG Compound IDC08452
Pubchem Compound ID31285
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31270
CRC / DFC (Dictionary of Food Compounds) IDCVW90-R:CVW90-R
EAFUS ID2704
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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