Showing Compound Card for n-Nonane (CDB000146)

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Record Information
Version1.0
Created at2020-03-18 23:26:29 UTC
Updated at2020-11-18 16:34:50 UTC
CannabisDB IDCDB000146
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namen-Nonane
DescriptionNonane, also known as n-Nonane or CH3-[CH2]7-CH3, is a straight-chain alkane with 9 carbon atoms. It belongs to the class of organic compounds known as alkanes. They are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water and relatively neutral. It has a gasoline odor ( Ref:DOI ). Nonane can be found in higher concentrations in limes and common oregano. Nonane has also been detected in celeriac, sweet bay, sweet cherries, gingers, and garden tomato ( Ref:DOI ). Nonane is a volatile oil component and a component of the cuticle of plants. It is also found in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-[CH2]7-CH3ChEBI
N-NonaneChEBI
NonanChEBI
NonaneMeSH
Chemical FormulaC9H20
Average Molecular Weight128.26
Monoisotopic Molecular Weight128.1565
IUPAC Namenonane
Traditional Namenonane
CAS Registry Number111-84-2
SMILES
CCCCCCCCC
InChI Identifier
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
InChI KeyBKIMMITUMNQMOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-51 °CNot Available
Boiling Point150.4 - 151.0 °CWikipedia
Water Solubility0.00022 mg/mL at 25 °CNot Available
logP5.65Not Available
Predicted Properties
PropertyValueSource
logP5.24ALOGPS
logP4.46ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.21 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSn-Nonane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-bbdcc7cfbce99dcd0a5fSpectrum
GC-MSn-Nonane, non-derivatized, GC-MS Spectrumsplash10-00b9-9700000000-e43e188346f432cf0817Spectrum
GC-MSn-Nonane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-bbdcc7cfbce99dcd0a5fSpectrum
GC-MSn-Nonane, non-derivatized, GC-MS Spectrumsplash10-00b9-9700000000-e43e188346f432cf0817Spectrum
Predicted GC-MSn-Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9100000000-252323871317ce5ef2b3Spectrum
Predicted GC-MSn-Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSn-Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-05a9d87200f05bfc97622016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-0120dd7fb66a215c02102016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-b73c2c256d900db0d7992016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-00972827329a0dd069af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-ac23daee158bb9a8b7cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-ae8c54e301bcf1dfae652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-6b083c6323db2a4f8a412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-9cad06910c54ac7b2d432021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9600000000-feb2331c3a09ed2bd1dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05i9-9100000000-e7c9b06f5c3cde9416f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-f115692f1bf7514920712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-5908058ec345817f76bb2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029595
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000757
KNApSAcK IDC00034882
Chemspider ID7849
KEGG Compound IDC02445
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonane
METLIN IDNot Available
PubChem Compound8141
PDB IDDD9
ChEBI ID32892
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]