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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:02 UTC
Update Date2018-03-12 21:54:38 UTC
HMDB IDHMDB0031556
Secondary Accession Numbers
  • HMDB31556
Metabolite Identification
Common NameIsononane
DescriptionIsononane, also known as dimethyl-heptane or 2-methyl octane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isononane exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, isononane is primarily located in the membrane (predicted from logP). Outside of the human body, isononane can be found in alcoholic beverages, herbs and spices, and tea. This makes isononane a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
2-Methyl octaneHMDB
2-Methyl-octaneHMDB
2-METHYLOCTANE, 99%HMDB
C8-10-iso-AlkanesHMDB
Dimethyl-heptaneHMDB
DimethylheptaneHMDB
Octane, 2-methyl- (8ci)(9ci)HMDB
Chemical FormulaC9H20
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
IUPAC Name2-methyloctane
Traditional Name2-methyloctane
CAS Registry Number3221-61-2
SMILES
CCCCCCC(C)C
InChI Identifier
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
InChI KeyZUBZATZOEPUUQF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-80.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP5.24ALOGPS
logP4.31ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.16 m³·mol⁻¹ChemAxon
Polarizability18.25 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 - CI-B (Non-derivatized)splash10-00b9-9700000000-f828d6d07117c348f7c7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00b9-9700000000-f828d6d07117c348f7c7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-ee5d5a667c6773f879ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-06a8ff7c18d688bc31d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9700000000-07d7fe718d0880bd021bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-243c98da0a0efda75c9bView 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-c280cd72ac8c5a83365bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvi-9400000000-b7d4cb55f9991b2e2805View in MoNA
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
FoodDB IDFDB008168
KNApSAcK IDNot Available
Chemspider ID17558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18591
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yoshida T: Approach to estimation of absorption of aliphatic hydrocarbons diffusing from interior materials in an automobile cabin by inhalation toxicokinetic analysis in rats. J Appl Toxicol. 2010 Jan;30(1):42-52. doi: 10.1002/jat.1470. [PubMed:19743389 ]
  2. Catelani D, Colombi A, Sorlini C, Treccani V: Metabolism of quaternary carbon compounds: 2,2-dimethylheptane and tertbutylbenzene. Appl Environ Microbiol. 1977 Oct;34(4):351-4. [PubMed:921261 ]
  3. Lalah JO, Schramm KW, Lenoir D, Henkelmann B, Hertkorn N, Matuschek G, Kettrup A, Gunther K: Regioselective synthesis of a branched isomer of nonylphenol, 4-(3',6'-dimethyl-3'-heptyl)phenol, and determination of its important environmental properties. Chemistry. 2001 Nov 19;7(22):4790-5. [PubMed:11763447 ]
  4. Ligor T, Ligor M, Amann A, Ager C, Bachler M, Dzien A, Buszewski B: The analysis of healthy volunteers' exhaled breath by the use of solid-phase microextraction and GC-MS. J Breath Res. 2008 Dec;2(4):046006. doi: 10.1088/1752-7155/2/4/046006. Epub 2008 Oct 15. [PubMed:21386193 ]
  5. Joshi G, Tremblay RT, Martin SA, Fisher JW: Partition coefficients for nonane and its isomers in the rat. Toxicol Mech Methods. 2010 Nov;20(9):594-9. doi: 10.3109/15376516.2010.518175. Epub 2010 Oct 4. [PubMed:20919799 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .