Cannabis Compound Database: Showing Compound Card for Hexane (CDB000733)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References transporters (1) Show 1 protein XML

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Record Information

Version

1.0

Created at

2020-03-19 00:53:44 UTC

Updated at

2020-12-07 19:07:43 UTC

CannabisDB ID

CDB000733

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Hexane

Description

Hexane, 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]4-CH3	ChEBI
Hexan	ChEBI
N-Hexane	ChEBI
Hexanes	MeSH
Isohexane	MeSH
Isohexanes	MeSH
N-Hexane, 2-(13)C-labeled CPD	MeSH, HMDB
N-Hexane, 3-(13)C-labeled CPD	MeSH, HMDB
N-Hexane, 1-(13)C-labeled CPD	MeSH, HMDB

Chemical Formula

C₆H₁₄

Average Molecular Weight

86.18

Monoisotopic Molecular Weight

86.1096

IUPAC Name

hexane

Traditional Name

hexane

CAS Registry Number

110-54-3

SMILES

CCCCCC

InChI Identifier

InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChI Key

VLKZOEOYAKHREP-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:29021 )
Hydrocarbons (C11271 )
Hydrocarbons (LMFA11000007 )
a small molecule (CPD-9288 )

Ontology

Physiological effect

Health effect:

Health condition:

Musculoskeletal and connective tissue disorders:

Muscle weakness

Gastrointestinal disorders:

Nausea

Ingestion

Source:

Environmental:

Sludge

Biological:

Biological location:

Subcellular:

Biofluid and excreta:

Role

Indirect biological role:

Environmental role:

Industrial application:

Food and nutrition

Pharmaceutical industry:

Household products:

Antimicrobial agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-93.5 °C	Not Available
Boiling Point	68.5 to 69.1 °C	Wikipedia
Water Solubility	0.0095 mg/mL at 25 °C	Not Available
logP	3.90	Not Available

Predicted Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	3.13	ChemAxon
logS	-3.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.41 m³·mol⁻¹	ChemAxon
Polarizability	12.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-054o-9000000000-3f28cfcd32d6c9e1da29	2014-09-20	View Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-8ab77db137ff0d1e75f0	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-d534432d96279fe04f73	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-054o-9000000000-2c1489cf6d4c005a89ae	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-82853202ddc92c8709ae	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-8ab77db137ff0d1e75f0	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-d534432d96279fe04f73	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-054o-9000000000-2c1489cf6d4c005a89ae	Spectrum
GC-MS	Hexane, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-82853202ddc92c8709ae	Spectrum
Predicted GC-MS	Hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0573-9000000000-a5e2bfa74b29082bd5a9	Spectrum
Predicted GC-MS	Hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-318ef636384b005bc4be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-78a07733b829adaafb09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0c842d507eb6ba1f9733	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-c44d91f3b273433a3944	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-72fa4d8dca736350f1a6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-05281e623da690ce94a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-f87d58adbe1279a987b2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-435e3e4c3711a641d8c9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2787044af46be8aa53b1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-2dd044301debb5ba5b0e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-9000000000-eb7db8b7a784233132cc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-9000000000-56d8224d6aac80494040	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Protein Name	Gene Name	Locus	Uniprot ID	Details
Glycolipid transfer protein	GLTP	12q24.11	Q9NZD2	details

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0029600

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hexane

METLIN ID

Not Available

PubChem Compound

8058

PDB ID

HEX

ChEBI ID

29021

References

General References

Not 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

Showing Compound Card for Hexane (CDB000733)

Structure for CDB000733 (Hexane)

Transporters