AFCDB: Octadecane (FDB011840)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:51 UTC

Update date

2020-09-17 15:31:04 UTC

Primary ID

FDB011840

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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, in addition to other flavonoids, alyloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis¬†and Bacillus subtilis http://www.phytojournal.com/archives/?year=2016&vol=5&issue=5&part=F&ArticleId=985)

CAS Number

593-45-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
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

Chemical Formula

C18H38

IUPAC name

octadecane

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

Isomeric SMILES

CCCCCCCCCCCCCCCCCC

Average Molecular Weight

254.4943

Monoisotopic Molecular Weight

254.297351216

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.

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

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 84.95%; H 15.05%	DFC
Melting Point	Mp 28°	DFC
Boiling Point	Bp15 180-183°	DFC
Experimental Water Solubility	6e-06 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

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

External Links

ChemSpider ID

11145

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11635

Pubchem Substance ID

Not Available

ChEBI ID

32926

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33721

CRC / DFC (Dictionary of Food Compounds) ID

GZW06-Q:GZW06-Q

EAFUS ID

Not Available

Dr. Duke ID

N-OCTADECANE|OCTADECANE

BIGG ID

Not Available

KNApSAcK ID

C00030879

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

593-45-3

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Octadecane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alkane	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

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Octadecane (FDB011840)

Structure for FDB011840 (Octadecane)