Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2020-02-24 19:10:59 UTC
Primary IDFDB010411
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTriethylamine
DescriptionTriethylamine, 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 Number121-44-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility137 g/LALOGPS
logP1.57ALOGPS
logP1.26ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.23 m³·mol⁻¹ChemAxon
Polarizability13.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15N
IUPAC nametriethylamine
InChI IdentifierInChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyZMANZCXQSJIPKH-UHFFFAOYSA-N
Isomeric SMILESCCN(CC)CC
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTriethylamine, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-5ac6f611cfc4eb91767dSpectrum
GC-MSTriethylamine, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-5ac6f611cfc4eb91767dSpectrum
Predicted GC-MSTriethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi0-9100000000-0d4221c186a87a101377Spectrum
Predicted GC-MSTriethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-561d1404619070d9d0542015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-07d1fdec785fa87a68b72015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-79b582e1c26266f5cb342015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-188de1a5866892011e072015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-665acea9e37e4543a27e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-d07939a17df9e5deecfc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ab16eb91e20db4140f192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-f866f9eb6ea8075802032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-8900000000-268070f31c2645d742d92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-45f4c25bccec6fb7d21c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-6900000000-11e1f89721dde1a384382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b57ddb99f34369de5b602021-09-22View Spectrum
NMRNot Available
ChemSpider ID8158
ChEMBL IDCHEMBL284057
KEGG Compound IDC14691
Pubchem Compound ID8471
Pubchem Substance IDNot Available
ChEBI ID35026
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32539
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3731
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1108621
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference