Showing Compound N-Docosane (FDB004725)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:22 UTC

Update date

2020-09-17 15:31:05 UTC

Primary ID

FDB004725

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Docosane

Description

Docosane, also called n-docosane, is a straight-chain alkane with 22 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons, they have the general formula CH3-[CH2]20-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Docosane is a hydrocarbon lipid molecule that is a hydrophobic, practically insoluble in water, and relatively neutral. Docosane is waxy taste. It is found in highest concentrations in lemon balms detected in allspices, lindens, papaya, and sunflowers. This could make docosane a potential biomarker for the consumption of these foods. Docosane has been found in the essential oils from plants, such as dill (PMID: 25154406) and Periploca laevigata Aiton subsp. angustifolia (Apocynaceae) (PMID: 22439883).

CAS Number

629-97-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	5.4e-06 g/L	ALOGPS
logP	10.16	ALOGPS
logP	10.24	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	103.02 m³·mol⁻¹	ChemAxon
Polarizability	46.26 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

C22H46

IUPAC name

docosane

InChI Identifier

InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI Key

HOWGUJZVBDQJKV-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

310.6006

Monoisotopic Molecular Weight

310.359951472

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:46050 )
Hydrocarbons (LMFA11000569 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Saliva

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	44.4 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-5e09407960ebf7a97cdf	2015-03-01	View Spectrum
GC-MS	N-Docosane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-ab9d7f8bb8ea819c4519	Spectrum
GC-MS	N-Docosane, non-derivatized, GC-MS Spectrum	splash10-0abc-9100000000-aedb20bd247f19684b98	Spectrum
GC-MS	N-Docosane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-ff50dcb9226e5bfc0225	Spectrum
GC-MS	N-Docosane, non-derivatized, GC-MS Spectrum	splash10-0a4i-3329000000-6fea29f2d799a1ec5db7	Spectrum
Predicted GC-MS	N-Docosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-7950000000-12e3b6a943950437f0ff	Spectrum
Predicted GC-MS	N-Docosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Docosane, 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	splash10-03di-0009000000-2a269fde28ea3cc859a5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6769000000-652d6a4a0f0970754ae3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9460000000-39be7901ea5389caef9d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-87ef9136157e06fb668f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-09825fdfa45cfa0949cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-6792000000-476f2fcebfc73b003b3f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2009000000-1bd21cead58d7a5b0db9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c00-9003000000-a782b98dbaf9514fa32f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-e4a4bd7505f3699c2c2d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-a0262c382efc7fcb33d7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-a0262c382efc7fcb33d7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2279000000-a78cc3935e8c9a9dd0f1	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

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

N-DOCOSANE|DOCOSANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-97-0

GoodScent ID

rw1242091

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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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
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

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).