Showing Compound Lignocerane (FDB012620)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:16 UTC

Update date

2020-09-17 15:31:06 UTC

Primary ID

FDB012620

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lignocerane

Description

Tetracosane, also called lignocerane or n-tetracosane, is a straight-chain alkane containing 24 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons with, they have the general formula CH3-[CH2]22-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetracosane is a hydrocarbon lipid molecule. Tetracosane is a colourless and waxy crystal, that is very hydrophobic, practically insoluble in water, and relatively neutral. Tetracosane has been found in lindens, citrus, sunflowers, allspices, and papaya. This could make tetracosane a potential biomarker for the consumption of these foods. As a volatile oil component, tetracosane has been found in the essential oils from plants, such as dill (PMID: 25154406).

CAS Number

646-31-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	4.6e-06 g/L	ALOGPS
logP	10.43	ALOGPS
logP	11.13	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	112.23 m³·mol⁻¹	ChemAxon
Polarizability	50.52 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

C24H50

IUPAC name

tetracosane

InChI Identifier

InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

InChI Key

POOSGDOYLQNASK-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

338.6538

Monoisotopic Molecular Weight

338.3912516

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:32936 )
Hydrocarbons (LMFA11000585 )
an alkane (CPD-9764 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp10 231°	DFC
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	C 85.12%; H 14.88%	DFC
Melting Point	Mp 54° (51°)	DFC
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)	splash10-0abc-9200000000-d8ee67cc860f342c394c	2015-03-01	View Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-800fccba1318c9c04367	Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-0abc-9100000000-5f5f24490eda4e1b4d66	Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-eb1df71fee79807844a1	Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	Lignocerane, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-9ef8f6a840d98acab5c7	Spectrum
Predicted GC-MS	Lignocerane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-8960000000-119f3afd52cf9733cac8	Spectrum
Predicted GC-MS	Lignocerane, 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	splash10-000i-0009000000-7fb240896e91309e7132	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5879000000-4a911e13fd61f676eed7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9680000000-7d0351f2f4334352d067	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0d86d257e0ef70549daa	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-b5f7114eaabf3cf6d4bb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-4894000000-a5dc61a23467e076dfb0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2009000000-9f290fbcd68e7a3a01d8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9113000000-716b20f10a9e9474c17f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6f37c108d9caa04a5f40	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2279000000-6db2772d41829a1f5712	2021-09-25	View Spectrum