Showing Compound Octacosane (FDB001869)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:08 UTC

Update date

2025-11-18 22:33:21 UTC

Primary ID

FDB001869

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octacosane

Description

Octacosane, also known as CH3-[CH2]26-CH3, is a straight-chain alkane containing 28 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Thus, octacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Octacosane has been detected in peachs, coconuts, apples, sweet cherries, and lindens. This could make octacosane a potential biomarker for the consumption of these foods. Octacosane, extracted from the crude leaf of Moschosma polystachyum Linn (lamiaceae), exhibited mosquitocidal activitiy (PMID: 14698514). Octacosane, in addition to other flavonoids, alkaloids 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

630-02-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
CH3-[CH2]26-CH3	ChEBI
N-Octacosane	ChEBI
N-octacosane	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.1e-06 g/L	ALOGPS
logP	10.83	ALOGPS
logP	12.91	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	130.63 m³·mol⁻¹	ChemAxon
Polarizability	59.11 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

C28H58

IUPAC name

octacosane

InChI Identifier

InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

ZYURHZPYMFLWSH-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

394.7601

Monoisotopic Molecular Weight

394.453851856

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:32943 )
Hydrocarbons (LMFA11000580 )
an alkane (CPD-9765 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Saliva

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	64.5 oC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
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)	splash10-0a4l-9200000000-4209a38827bd85c5744f	2015-03-01	View Spectrum
GC-MS	Octacosane, non-derivatized, GC-MS Spectrum	splash10-00dr-9300000000-6f834d3fb913909599bc	Spectrum
GC-MS	Octacosane, non-derivatized, GC-MS Spectrum	splash10-0abc-9200000000-7294b41f42fa63d08323	Spectrum
GC-MS	Octacosane, non-derivatized, GC-MS Spectrum	splash10-0abc-9100000000-d9a900e46caef0fb3acc	Spectrum
Predicted GC-MS	Octacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-9764000000-438f44ef85b0cfff7fd1	Spectrum
Predicted GC-MS	Octacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Octacosane, 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	splash10-0002-0009000000-d54cf1f89ae1c31e6a80	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3459000000-1d38737926e6c162f75e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8696000000-e45d060ebbeab0d3c4a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-41372297cfac9ef7bf7f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-a35742fc1110ca3a7807	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-4469000000-6cb1b47c0fde58d55c47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2009000000-4a8107700fbae0a290cf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-9005000000-cadf046241e616a37d4a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2f403909e1872883b5dc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-90c133ef812b4a55344b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-90c133ef812b4a55344b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1119000000-46ab150a3917b6fb0fd2	2021-09-25	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

11902

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12408

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0061868

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

OCTACOSANE|N-OCTACOSANE

BIGG ID

Not Available

KNApSAcK ID

C00034614

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Octacosane

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

Not Available

Files

MSDS

Not Available

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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Octacosane (FDB001869)

Structure for FDB001869 (Octacosane)