Isononane (CHEM026550)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:03:54 UTC
Update Date2016-11-09 01:18:17 UTC
Accession NumberCHEM026550
Identification
Common NameIsononane
ClassSmall Molecule
DescriptionIsononane is found in alcoholic beverages. Isononane is a major constituent of oil of Hypericum perforatum (St. John's Wort
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 Mass128.255 g/mol
Monoisotopic Mass128.157 g/mol
CAS Registry Number3221-61-2
IUPAC Name2-methyloctane
Traditional Name2-methyloctane
SMILESCCCCCCC(C)C
InChI IdentifierInChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
InChI KeyZUBZATZOEPUUQF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00b9-9700000000-f828d6d07117c348f7c7Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00b9-9700000000-f828d6d07117c348f7c7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-ee5d5a667c6773f879ebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-06a8ff7c18d688bc31d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9700000000-07d7fe718d0880bd021bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-243c98da0a0efda75c9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-00972827329a0dd069afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-c280cd72ac8c5a83365bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvi-9400000000-b7d4cb55f9991b2e2805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-53eae158a2a2ec6ef3ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-7b5059f510c0315ded3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c181168491eaeda77330Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-6b083c6323db2a4f8a41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-3b1e24669610a81cfa47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-9400000000-ffc64d93c19b652497feSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031556
FooDB IDFDB008168
Phenol Explorer IDNot Available
KNApSAcK IDC00050676
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17558
ChEBI IDNot Available
PubChem Compound ID18591
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.
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.
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.
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.
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.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.