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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:01 UTC
Update Date2022-03-07 02:52:54 UTC
HMDB IDHMDB0031270
Secondary Accession Numbers
  • HMDB31270
Metabolite Identification
Common 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. 1-Nonene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 1-Nonene.
Structure
Data?1563862103
Synonyms
ValueSource
alpha-NoneneChEBI
N-Non-1-eneChEBI
NoneneChEBI
Nonene-(1)ChEBI
NonyleneChEBI
Propylene trimerChEBI
a-NoneneGenerator
Α-noneneGenerator
IchthyotherolHMDB
Non-1-eneHMDB
Chemical FormulaC9H18
Average Molecular Weight126.2392
Monoisotopic Molecular Weight126.140850576
IUPAC Namenon-1-ene
Traditional Namenonene
CAS Registry Number124-11-8
SMILES
CCCCCCCC=C
InChI Identifier
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3
InChI KeyJRZJOMJEPLMPRA-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

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-88 °CNot Available
Boiling Point146.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0011 mg/mL at 25 °CNot Available
LogP5.15Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.90331661259
DarkChem[M-H]-126.8731661259
DeepCCS[M+H]+141.22130932474
DeepCCS[M-H]-139.02630932474
DeepCCS[M-2H]-174.63430932474
DeepCCS[M+Na]+149.63530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NoneneCCCCCCCC=C964.5Standard polar33892256
1-NoneneCCCCCCCC=C880.2Standard non polar33892256
1-NoneneCCCCCCCC=C879.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Nonene CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonene CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-bf1e81f19fae94cfa1652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 10V, Positive-QTOFsplash10-004i-0900000000-3ef540ec3affc60845752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOFsplash10-004i-5900000000-7b2bb80241b23eb394992016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOFsplash10-052f-9000000000-e6fc85ba3e1eea7c86982016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOFsplash10-004i-0900000000-420e3a30b31e16b59bab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOFsplash10-004i-0900000000-88f45a8651a97cf7c55f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOFsplash10-056r-9500000000-eb6dda58d2c5928e39d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 10V, Positive-QTOFsplash10-0a4i-9000000000-7c243a2685a4ed656d5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOFsplash10-0a4l-9000000000-ef33a237da80e0aa55b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOFsplash10-052f-9000000000-03834926e989c0105b932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOFsplash10-004i-0900000000-65aa662f717a13bffce52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOFsplash10-004i-0900000000-65aa662f717a13bffce52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOFsplash10-0gb9-9100000000-2d5eaa5931826dc9b5202021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003313
KNApSAcK IDC00055597
Chemspider ID29025
KEGG Compound IDC08452
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonene
METLIN IDNot Available
PubChem Compound31285
PDB IDNot Available
ChEBI ID77443
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1155891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .