Cannabis Compound Database: Showing Compound Card for Octadecane (CDB000155)

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Record Information

Version

1.0

Created at

2020-03-18 23:26:49 UTC

Updated at

2020-12-07 19:07:11 UTC

CannabisDB ID

CDB000155

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Octadecane

Description

Octadecane, also known as CH3-[CH2]16-CH3 or oktadekan, is a straight-chain alkane carrying 18 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons and therefore consist entirely of hydrogen atoms and saturated carbon atoms. Thus, octadecane is a hydrocarbon lipid molecule. Octadecane is an odorless white crystal or powder that is very hydrophobic, practically insoluble in water, and relatively neutral. Octadecane is an alkane taste. It has been detected in papaya, corianders, sunflowers, kohlrabis, and parsnips. This could make octadecane a potential biomarker for the consumption of these foods. Octadecane is also found in cannabis plants (PMID: 6991645 ). Octadecane, in addition to other flavonoids, alyloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis¬†and Bacillus subtilis Ref:DOI )

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]16-CH3	ChEBI
N-Octadecane	ChEBI
Oktadekan	ChEBI
Octadecane, 1-(14)C-labeled CPD	MeSH
Octadecane, 14C-labeled CPD	MeSH

Chemical Formula

C₁₈H₃₈

Average Molecular Weight

254.49

Monoisotopic Molecular Weight

254.2974

IUPAC Name

octadecane

Traditional Name

octadecane

CAS Registry Number

593-45-3

SMILES

CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

InChI Key

RZJRJXONCZWCBN-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

long-chain alkane (CHEBI:32926 )
Hydrocarbons (LMFA11000581 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Cucurbitaceae

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Role

Industrial application:

Household products:

Antimicrobial agent

Biological role:

Nutrient

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	28 °C	Not Available
Boiling Point	317 °C	Wikipedia
Water Solubility	6.0e-06 mg/mL at 25 °C	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.31	ALOGPS
logP	8.47	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	84.62 m³·mol⁻¹	ChemAxon
Polarizability	37.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-4262895fbae5afefcf54	2015-03-01	View Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-15f2c687cc6b1e0b799e	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-57d32abbd4d744a3ed5a	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-354d03fbe6dc8057cf34	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-b09d63469160a7383701	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-43dac811921ac7f1d82c	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-0udi-0190000000-e095b5b638fe9b51c642	Spectrum
GC-MS	Octadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-15f2c687cc6b1e0b799e	Spectrum
Predicted GC-MS	Octadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01r6-7920000000-5ce636d46c02ab74e321	Spectrum
Predicted GC-MS	Octadecane, 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	splash10-0a4i-0090000000-77b2d16c72e8ee52d303	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5690000000-b4b03ebb07c8f21d375e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9310000000-6ef243895e989eb4907a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-1f5de09ba5206ee2db8b	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-5385c5cc68f81cf20f4e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-6970000000-74b90b8231c48316e7fe	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2090000000-8f44d687607d0b5a50d4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9220000000-945a01ebf82d4a36b79c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-637f7a213d53e2b3290f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1490000000-48faac196f620f6819cd	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

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0033721

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011840

KNApSAcK ID

C00030879

Chemspider ID

11145

KEGG Compound ID

Not Available

BioCyc ID

CPD-16902

BiGG ID

Not Available

Wikipedia Link

Octadecane

METLIN ID

Not Available

PubChem Compound

11635

PDB ID

8K6

ChEBI ID

32926

References

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]

Showing Compound Card for Octadecane (CDB000155)

Structure for CDB000155 (Octadecane)