AFCDB: N-Tetradecane (FDB004731)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:22 UTC

Update date

2020-09-17 15:31:02 UTC

Primary ID

FDB004731

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Tetradecane

Description

Tetradecane, also known as n-tetradecane, belongs to the class of organic compounds known as with the chemical formula CH3-[CH2]12-CH3. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Tetradecane is a hydrocarbon lipid molecule. Tetradecane is very hydrophobic, practically insoluble in water, and relatively neutral. Tetradecane is a mild, alkane, and waxy taste. It is found in highest concentrations within black walnuts. Tetradecane has also been detected in lemon balms, common buckwheats, cucumbers, allspices, and green bell peppers. This could make tetradecane a potential biomarker for the consumption of these foods.

CAS Number

629-59-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.5e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.69	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.22 m³·mol⁻¹	ChemAxon
Polarizability	29.08 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

C14H30

IUPAC name

tetradecane

InChI Identifier

InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

BGHCVCJVXZWKCC-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCC

Average Molecular Weight

198.388

Monoisotopic Molecular Weight

198.23475096

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:41253 )
Hydrocarbons (LMFA11000586 )

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	5.8 oC
Boiling Point	Not Available
Experimental Water Solubility	2.2e-06 mg/mL at 25 oC	SUTTON,C & CALDER,JA (1974)
Experimental logP	7.20	HANSCH,C ET AL. (1995)
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-9000000000-8f0edc0c5237c5d652ba	2015-03-01	View Spectrum
GC-MS	N-Tetradecane, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
GC-MS	N-Tetradecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-358738bddc4a0cb69ad1	Spectrum
GC-MS	N-Tetradecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-97d43db8a1ee2fb60342	Spectrum
GC-MS	N-Tetradecane, non-derivatized, GC-MS Spectrum	splash10-0002-1900000000-8c2331bed6a10288665e	Spectrum
GC-MS	N-Tetradecane, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
Predicted GC-MS	N-Tetradecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9600000000-36e4758fcb3823d7e905	Spectrum
Predicted GC-MS	N-Tetradecane, 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	splash10-0002-0900000000-eb8b2af1449351234257	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4900000000-18a029faab909ebe7c65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-56d456895ddae2b6e8e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-4a443f5b3d9b0bd54de8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-f66fa6b87036ba20f041	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-6900000000-d4c651b0bd613b63cddc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-8900000000-8268f1d54b4c6aeb249c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-162812413d7c901e5ed1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a210d70face918684564	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-e985d206a0c67793addf	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 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

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-TETRADECANE|TETRADECANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-59-4

GoodScent ID

rw1287041

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

Not Available

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
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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-Tetradecane (FDB004731)

Structure for FDB004731 (N-Tetradecane)