ContaminantDB: Lignocerane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:23:34 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028346

Identification

Common Name

Lignocerane

Class

Small Molecule

Description

A straight-chain alkane containing 24 carbon atoms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]22-CH3	ChEBI
N-Tetracosane	ChEBI

Chemical Formula

C₂₄H₅₀

Average Molecular Mass

338.654 g/mol

Monoisotopic Mass

338.391 g/mol

CAS Registry Number

646-31-1

IUPAC Name

tetracosane

Traditional Name

tetracosane

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9100000000-800fccba1318c9c04367	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9100000000-5f5f24490eda4e1b4d66	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-eb1df71fee79807844a1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9500000000-6546889d1829615d6588	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-9ef8f6a840d98acab5c7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-8960000000-119f3afd52cf9733cac8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-7fb240896e91309e7132	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5879000000-4a911e13fd61f676eed7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9680000000-7d0351f2f4334352d067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0d86d257e0ef70549daa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-b5f7114eaabf3cf6d4bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-4894000000-a5dc61a23467e076dfb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2009000000-9f290fbcd68e7a3a01d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9113000000-716b20f10a9e9474c17f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6f37c108d9caa04a5f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-3c89281671188e3a6f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2279000000-6db2772d41829a1f5712	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9200000000-d8ee67cc860f342c394c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum