Showing Compound Card for Hexane (CDB000733)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencestransporters (1) Show 1 proteinXML
Record Information
Version1.0
Created at2020-03-19 00:53:44 UTC
Updated at2020-12-07 19:07:43 UTC
CannabisDB IDCDB000733
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexane
DescriptionHexane, also known as sextane, 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. Hexane exists as a clear, colorless liquid. It is a very hydrophobic molecule, practically insoluble in water. Industrially hexane is a significant constituent of gasoline. It is widely used as a cheap, relatively safe, largely unreactive, and easily evaporated non-polar solvent. Hexane (and its isomers) are used in the formulation of glues for shoes, leather products, and roofing. They are also used to extract cooking oils (such as canola oil or soy oil) from seeds, for cleansing and degreasing a variety of items, and in textile manufacturing. As a result, small amounts of hexane are present in a number of foods and cooking oils. Hexane also occurs naturally in certain plants. It is found, on average, in the highest concentration within kohlrabis stems, but it has also been detected in kiwi fruit, apricots, pomes, nuts, mushrooms, and corn. Hexane is not completely harmless. Exposure to high levels of hexane may damage the lungs and reproductive system. Inhalation of high concentrations of hexane produces first a state of mild euphoria, followed by somnolence with headaches and nausea. Hexane can cause degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. The initial reaction is oxidation of hexane by cytochrome P-450 isozymes to hexanols, predominantly 2-hexanol. 2,5-Hexanedione also reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. Continued exposure may lead to paralysis of the arms and legs. Hexane is found in trace amounts from extracted plant essential oil. As a result, hexane can be found in hemp, CBD or cannabis oils.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]4-CH3ChEBI
HexanChEBI
N-HexaneChEBI
HexanesMeSH
IsohexaneMeSH
IsohexanesMeSH
N-Hexane, 2-(13)C-labeled CPDMeSH, HMDB
N-Hexane, 3-(13)C-labeled CPDMeSH, HMDB
N-Hexane, 1-(13)C-labeled CPDMeSH, HMDB
Chemical FormulaC6H14
Average Molecular Weight86.18
Monoisotopic Molecular Weight86.1096
IUPAC Namehexane
Traditional Namehexane
CAS Registry Number110-54-3
SMILES
CCCCCC
InChI Identifier
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChI KeyVLKZOEOYAKHREP-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-93.5 °CNot Available
Boiling Point68.5 to 69.1 °CWikipedia
Water Solubility0.0095 mg/mL at 25 °CNot Available
logP3.90Not Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-3f28cfcd32d6c9e1da292014-09-20View Spectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-8ab77db137ff0d1e75f0Spectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d534432d96279fe04f73Spectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-2c1489cf6d4c005a89aeSpectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-82853202ddc92c8709aeSpectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-8ab77db137ff0d1e75f0Spectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d534432d96279fe04f73Spectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-2c1489cf6d4c005a89aeSpectrum
GC-MSHexane, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-82853202ddc92c8709aeSpectrum
Predicted GC-MSHexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0573-9000000000-a5e2bfa74b29082bd5a9Spectrum
Predicted GC-MSHexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-318ef636384b005bc4be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-78a07733b829adaafb092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0c842d507eb6ba1f97332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-c44d91f3b273433a39442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-72fa4d8dca736350f1a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-05281e623da690ce94a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-f87d58adbe1279a987b22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-435e3e4c3711a641d8c92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2787044af46be8aa53b12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2dd044301debb5ba5b0e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-9000000000-eb7db8b7a784233132cc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-9000000000-56d8224d6aac804940402021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
Transporters
Protein NameGene NameLocusUniprot IDDetails
Glycolipid transfer proteinGLTP12q24.11Q9NZD2 details
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029600
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000765
KNApSAcK IDC00049006
Chemspider ID7767
KEGG Compound IDC11271
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexane
METLIN IDNot Available
PubChem Compound8058
PDB IDHEX
ChEBI ID29021
References
General ReferencesNot Available

Transporters

Enzyme Details
1. Glycolipid transfer protein
General function:
Involved in glycolipid transporter activity
Specific function:
Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids between membranes but does not catalyze the transfer of phospholipids. May be involved in the intracellular translocation of glucosylceramides
Gene Name:
GLTP
Uniprot ID:
Q9NZD2
Molecular weight:
23849.6