AFCDB: N-Heneicosane (FDB004728)

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

FDB004728

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Heneicosane

Description

Heneicosane, is a straight chain saturated hydrocarbon with 21 carbons that is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, heneicosane is considered to be a hydrocarbon lipid molecule. Henicosane is a neutral, hydrophobic molecule that is insoluble in water. It exists as a clear, waxy solid. Heneicosane is a naturally occurring, waxy tasting compound that can be found in a number of food items such as orange bell pepper, yellow bell pepper, lemon balm, and pepper (c. annuum). Heneicosane is used as a pheromone by queen or king termites. It also attracts mosquitoes in the genus Aedes and can be used in mosquito baits (PMID: 24060842).

CAS Number

629-94-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.1e-06 g/L	ALOGPS
logP	9.98	ALOGPS
logP	9.8	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	44.09 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

C21H44

IUPAC name

henicosane

InChI Identifier

InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

InChI Key

FNAZRRHPUDJQCJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

296.5741

Monoisotopic Molecular Weight

296.344301408

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:32931 )
Hydrocarbons (LMFA11000572 )
an alkane (CPD-7935 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Saliva

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	40.5 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)	splash10-0abc-9100000000-3e6355dfa6070f094f0c	2015-03-01	View Spectrum
GC-MS	N-Heneicosane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-2dd012b1c9f68451dee4	Spectrum
GC-MS	N-Heneicosane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-e59f7d9328ef554ce284	Spectrum
GC-MS	N-Heneicosane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-2bc507df938a82e990b1	Spectrum
GC-MS	N-Heneicosane, non-derivatized, GC-MS Spectrum	splash10-0002-1290000000-b4e97f1d11340cd3d235	Spectrum
Predicted GC-MS	N-Heneicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01oy-7940000000-cd1476e8593aee6b136e	Spectrum
Predicted GC-MS	N-Heneicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Heneicosane, 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	splash10-0002-0090000000-20296a7137ca1b281e95	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3490000000-5234ed80f1cff8786d2a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9550000000-f0a08f3520804320f3ac	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-81c5362622d211d7aa86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-99bb69c15db09959e7df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-6690000000-3386a1085d6dcbfff9c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2090000000-a4bbb7da3437da5d756b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9040000000-51434738299870ca1a83	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2c74ba35d964f4254bb2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1190000000-ea859877fa7fc6f27bfa	2021-09-24	View Spectrum

NMR

Type	Description		View
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-HENEICOSANE|HENEICOSANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-94-7

GoodScent ID

rw1249211

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
pheromone	26013	A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour.	CHEBI

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

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).

N-Heneicosane (FDB004728)

Structure for FDB004728 (N-Heneicosane)