Showing Compound Triethylamine (FDB010411)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:07 UTC

Update date

2020-02-24 19:10:59 UTC

Primary ID

FDB010411

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Triethylamine

Description

Triethylamine, also known as (C2H5)3N or NET3, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Triethylamine is an ammoniacal and fishy tasting compound. Triethylamine is found, on average, in the highest concentration within grape wine. This could make triethylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Triethylamine.

CAS Number

121-44-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(C2H5)3N	ChEBI
(Diethylamino)ethane	ChEBI
(diethylamino)ethane	biospider
Diethylaminoethane	HMDB
Ethanamine, n,n-diethyl-	biospider
N,N,N-Triethylamine	ChEBI
N,n,n-triethylamine	biospider
N,N-Diethyl-ethanamine	HMDB
N,N-Diethylethanamine	ChEBI
N,n-diethylethanamine	biospider

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	137 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.26	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.23 m³·mol⁻¹	ChemAxon
Polarizability	13.48 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

C6H15N

IUPAC name

triethylamine

InChI Identifier

InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3

InChI Key

ZMANZCXQSJIPKH-UHFFFAOYSA-N

Isomeric SMILES

CCN(CC)CC

Average Molecular Weight

101.19

Monoisotopic Molecular Weight

101.120449485

Classification

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amine (CHEBI:35026 )

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Hazardous air pollutant

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	1.45	HANSCH,C ET AL. (1995)
Experimental pKa	10.8
Experimental Water Solubility	68.6 mg/mL at 25 oC	YALKOWSKY,SH & HE,Y (2003)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	-114.7 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Triethylamine, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-5ac6f611cfc4eb91767d	Spectrum
GC-MS	Triethylamine, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-5ac6f611cfc4eb91767d	Spectrum
Predicted GC-MS	Triethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fi0-9100000000-0d4221c186a87a101377	Spectrum
Predicted GC-MS	Triethylamine, 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	splash10-0udi-0900000000-561d1404619070d9d054	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-07d1fdec785fa87a68b7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-9100000000-79b582e1c26266f5cb34	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-188de1a5866892011e07	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-665acea9e37e4543a27e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-d07939a17df9e5deecfc	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ab16eb91e20db4140f19	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-f866f9eb6ea807580203	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-8900000000-268070f31c2645d742d9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-45f4c25bccec6fb7d21c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-6900000000-11e1f89721dde1a38438	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b57ddb99f34369de5b60	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

35026

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32539

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3731

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1108621

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

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Food	Content Range	Average	Reference

Grape wine	0.01500 - 0.01500 mg/L	0.01500 mg/L	Ough, CS. (1984) Volatile nitrogen compounds in fermented beverages. In: Nykänen, L. & Lehtonen, P., eds, Flavour Research of Alcoholic Beverages, Vol. 3, Instrumental and Sensory Analysis, Helsinki, Foundation for Biotechnical and Industrial Fermentation Research, pp. 199-225

Showing 1 to 1 of 1 entries

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

Showing 1 to 2 of 2 entries

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference