Showing Compound N-Decane (FDB005890)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:53 UTC

Update date

2020-09-17 15:31:01 UTC

Primary ID

FDB005890

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Decane

Description

Decane, also known as n-Decane or CH3-[CH2]8-CH3, is a straight-chain alkane with 10 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. N-decane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. N-Decane is an alkane taste. N-Decane is found in highest concentrations in common oregano and safflowers and also in corns, sweet bay, and sweet cherries ( http://www.thegoodscentscompany.com/data/rw1353501.html#tooccur).

CAS Number

124-18-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C10H22

IUPAC name

decane

InChI Identifier

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

InChI Key

DIOQZVSQGTUSAI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCC

Average Molecular Weight

142.2817

Monoisotopic Molecular Weight

142.172150704

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

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Environmental:

Sludge

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Environmental role:

Environmental contaminant

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	Not Available
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)	splash10-052f-9000000000-04ad887815740c3910a5	2014-09-20	View Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-9f57f6bcf77f0eac8db3	Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-eaff23c4d9aac623bf75	Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-17ab8ba53e53f7df1609	Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-0006-9800000000-315facd0cd21bf8a5979	Spectrum
GC-MS	N-Decane, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
Predicted GC-MS	N-Decane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05bo-9100000000-2e88ad716e79e280d38d	Spectrum
Predicted GC-MS	N-Decane, 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	splash10-0006-0900000000-1b58045e319c12e35254	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4900000000-1ffce5ce659fec4bafcb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2922293d4fa6e4081579	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-bdbad94f5bf0013e81c0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-b404a7c183315a3cde5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-410e228da98c1128e07e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-ebadd46bfefd213471f0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-a4039cec7c3a7f05e150	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-2a5c3432c5d2069e1abc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-9379596c5d6a79844be7	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

15600

Pubchem Substance ID

Not Available

ChEBI ID

32894

Phenol-Explorer ID

Not Available

DrugBank ID

DB02826

HMDB ID

HMDB31450

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

N-DECANE|DECANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

124-18-5

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Decane

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

Showing 1 to 1 of 1 entries

Files

MSDS

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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).