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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:20 UTC
Update Date2018-05-20 18:54:12 UTC
HMDB IDHMDB0029595
Secondary Accession Numbers
  • HMDB29595
Metabolite Identification
Common NameNonane
DescriptionNonane is found in common oregano. Nonane is present in numerous plant oils including olive oils.Nonane is a linear alkane hydrocarbon with the chemical formula C9H20. Nonane has 35 structural isomers. (Wikipedia
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]7-CH3ChEBI
N-NonaneChEBI
NonanChEBI
Chemical FormulaC9H20
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
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
DescriptionThis compound 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
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-51 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00022 mg/mL at 25 °CNot Available
LogP5.65Not Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-bbdcc7cfbce99dcd0a5fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00b9-9700000000-e43e188346f432cf0817View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-bbdcc7cfbce99dcd0a5fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00b9-9700000000-e43e188346f432cf0817View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9100000000-252323871317ce5ef2b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-05a9d87200f05bfc9762View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-0120dd7fb66a215c0210View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-b73c2c256d900db0d799View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-00972827329a0dd069afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-ac23daee158bb9a8b7cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-ae8c54e301bcf1dfae65View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not Quantified Adult (>18 years old)BothCrohns disease details
FecesDetected but not Quantified Adult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDs
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
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.. .