Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2018-05-28 22:44:05 UTC
Primary IDFDB003313
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Nonene
DescriptionIsolated from peaches and beef. 1-Nonene is found in animal foods and fruits.
CAS Number124-11-8
Structure
Thumb
Synonyms
SynonymSource
alpha-NoneneChEBI
N-Non-1-eneChEBI
NoneneChEBI
Nonene-(1)ChEBI
NonyleneChEBI
Propylene trimerChEBI
a-NoneneGenerator
Α-noneneGenerator
IchthyotherolHMDB
Non-1-eneHMDB
Alpha-nonenebiospider
n-Non-1-enebiospider
non-1-enebiospider
α-noneneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP5.14ALOGPS
logP4.16ChemAxon
logS-4.5ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.63%; H 14.37%DFC
Melting PointFp -88° (-82.2°)DFC
Boiling PointBp15 50°DFC
Experimental Water Solubility0.00112 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP5.15HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd21 0.73DFC
Refractive Indexn21D 1.4140DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bbView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0avr-9100000000-fb26f86cbef6e79675bbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-bf1e81f19fae94cfa165View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3ef540ec3affc6084575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-7b2bb80241b23eb39499View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e6fc85ba3e1eea7c8698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-420e3a30b31e16b59babView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-88f45a8651a97cf7c55fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-eb6dda58d2c5928e39d4View in MoNA
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
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