Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2019-11-27 17:03:33 UTC
Primary IDFDB000765
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexane
DescriptionHexane, also known as hexan or CH3-[CH2]4-CH3, 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. Thus, hexane is considered to be a hydrocarbon lipid molecule. Hexane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexane is an alkane tasting compound. Hexane is found, on average, in the highest concentration in kohlrabis. Hexane has also been detected, but not quantified in, several different foods, such as mollusks, herbs and spices, fruits, potato, and nuts. This could make hexane a potential biomarker for the consumption of these foods. Hexane is a potentially toxic compound.
CAS Number110-54-3
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]4-CH3ChEBI
HexanChEBI
N-HexaneChEBI
N-Hexane, 2-(13)C-labeled CPDHMDB
N-Hexane, 3-(13)C-labeled CPDHMDB
N-Hexane, 1-(13)C-labeled CPDHMDB
N-hexanebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP4.02ALOGPS
logP3.13ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.41 m³·mol⁻¹ChemAxon
Polarizability12.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14
IUPAC namehexane
InChI IdentifierInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChI KeyVLKZOEOYAKHREP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.63%; H 16.37%DFC
Melting PointFp -93.5°DFC
Boiling PointBp 68.95°DFC
Experimental Water Solubility0.0095 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP3.90HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.66DFC
Refractive Indexn25D 1.3723DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-8ab77db137ff0d1e75f0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d534432d96279fe04f73View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-2c1489cf6d4c005a89aeView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-82853202ddc92c8709aeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-8ab77db137ff0d1e75f0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d534432d96279fe04f73View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-2c1489cf6d4c005a89aeView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-82853202ddc92c8709aeView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0573-9000000000-a5e2bfa74b29082bd5a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-318ef636384b005bc4beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-78a07733b829adaafb09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0c842d507eb6ba1f9733View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-c44d91f3b273433a3944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-72fa4d8dca736350f1a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-05281e623da690ce94a4View in MoNA
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-3f28cfcd32d6c9e1da29View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7767
ChEMBL IDCHEMBL15939
KEGG Compound IDC11271
Pubchem Compound ID8058
Pubchem Substance IDNot Available
ChEBI ID29021
Phenol-Explorer IDNot Available
DrugBank IDDB02764
HMDB IDHMDB29600
CRC / DFC (Dictionary of Food Compounds) IDBGX17-T:BGX17-T
EAFUS ID1624
Dr. Duke IDHEXANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDHEX
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID110-54-3
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDHexane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
neurotoxic50910 A poison that interferes with the functions of the nervous system.CHEBI
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
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).