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Showing Compound Nonane (FDB000757)

Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2020-09-17 15:31:00 UTC
Primary IDFDB000757
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNonane
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 ( http://www.thegoodscentscompany.com/data/rw1269671.html#toorgano). 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 (http://www.thegoodscentscompany.com/data/rw1269671.html#tooccur).
CAS Number111-84-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
CH3-[CH2]7-CH3ChEBI
N-NonaneChEBI
NonanChEBI
NonaneMeSH
N-nonanebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
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
Chemical FormulaC9H20
IUPAC namenonane
InChI IdentifierInChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
InChI KeyBKIMMITUMNQMOS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
Classification
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:

Process

Naturally occurring process:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 84.28%; H 15.72%DFC
Melting PointFp -51°DFC
Boiling PointBp 150.8°DFC
Experimental Water Solubility0.00022 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP5.65DAYLIGHT (2003)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.72DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSNonane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-bbdcc7cfbce99dcd0a5fSpectrum
GC-MSNonane, non-derivatized, GC-MS Spectrumsplash10-00b9-9700000000-e43e188346f432cf0817Spectrum
GC-MSNonane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-bbdcc7cfbce99dcd0a5fSpectrum
GC-MSNonane, non-derivatized, GC-MS Spectrumsplash10-00b9-9700000000-e43e188346f432cf0817Spectrum
Predicted GC-MSNonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9100000000-252323871317ce5ef2b3Spectrum
Predicted GC-MSNonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSNonane, 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
ChemSpider ID7849
ChEMBL IDCHEMBL335900
KEGG Compound IDC02445
Pubchem Compound ID8141
Pubchem Substance IDNot Available
ChEBI ID32892
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29595
CRC / DFC (Dictionary of Food Compounds) IDBGV36-O:BGV36-O
EAFUS IDNot Available
Dr. Duke IDN-NONANE|NONANE
BIGG IDNot Available
KNApSAcK IDC00034882
HET IDDD9
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-84-2
GoodScent IDrw1269671
SuperScent IDNot Available
Wikipedia IDNonane
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
Flavours
FlavorCitations
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
gasoline
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.