ContaminantDB: N-Decane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:15:42 UTC

Update Date

2026-04-16 22:35:38 UTC

Accession Number

CHEM003723

Identification

Common Name

N-Decane

Class

Small Molecule

Description

N-Decane is found in common oregano. Decane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. 75 isomers of decane exist, all of which are flammable liquids. N-Decane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
Sludge Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]8-CH3	ChEBI
Dekan	ChEBI
N-Dekan	ChEBI
Decane	HMDB
N-Decane	ChEBI

Chemical Formula

C₁₀H₂₂

Average Molecular Mass

142.282 g/mol

Monoisotopic Mass

142.172 g/mol

CAS Registry Number

124-18-5

IUPAC Name

decane

Traditional Name

decane

SMILES

CCCCCCCCCC

InChI Identifier

InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

InChI Key

DIOQZVSQGTUSAI-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

alkane (CHEBI:41808 )
Hydrocarbons (LMFA11000568 )
an alkane (CPD-9287 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-29.7°C
Boiling Point	174.1°C
Solubility	0.052 mg/L (at 25°C)

Predicted Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	5.87	ALOGPS
logP	4.91	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.81 m³·mol⁻¹	ChemAxon
Polarizability	20.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9000000000-9f57f6bcf77f0eac8db3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-eaff23c4d9aac623bf75	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-17ab8ba53e53f7df1609	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9800000000-315facd0cd21bf8a5979	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bo-9100000000-2e88ad716e79e280d38d	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	splash10-0006-0900000000-1b58045e319c12e35254	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4900000000-1ffce5ce659fec4bafcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2922293d4fa6e4081579	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-bdbad94f5bf0013e81c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-b404a7c183315a3cde5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-410e228da98c1128e07e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-ebadd46bfefd213471f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-a4039cec7c3a7f05e150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-2a5c3432c5d2069e1abc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-9379596c5d6a79844be7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-04ad887815740c3910a5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

N-Decane is found in common oregano.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031450

FooDB ID

FDB005890

Phenol Explorer ID

Not Available

KNApSAcK ID

C00048375

BiGG ID

Not Available

BioCyc ID

CPD-9287

METLIN ID

Not Available

PDB ID

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Takao Yoshida, “Methyl substituted oxobicyclo-4,4,0-decane derivatives, process for preparing same and organoleptic uses thereof.” U.S. Patent US4377714, issued October, 1944.

MSDS

Link

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11762597

2. Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.

N-Decane (CHEM003723)

Structure for CHEM003723: N-Decane