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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:21 UTC
Update Date2019-07-23 06:11:13 UTC
HMDB IDHMDB0032539
Secondary Accession Numbers
  • HMDB32539
Metabolite Identification
Common NameTriethylamine
DescriptionTriethylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862273
Synonyms
ValueSource
(C2H5)3NChEBI
(diethylamino)EthaneChEBI
N,N,N-TriethylamineChEBI
N,N-DiethylethanamineChEBI
NEt3ChEBI
TEAChEBI
TENChEBI
TriaethylaminChEBI
TriethylaminChEBI
DiethylaminoethaneHMDB
N,N-Diethyl-ethanamineHMDB
Triethylamine hydrochlorideHMDB
TrietilaminaHMDB
Chemical FormulaC6H15N
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
IUPAC Nametriethylamine
Traditional Nametriethylamine
CAS Registry Number121-44-8
SMILES
CCN(CC)CC
InChI Identifier
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyZMANZCXQSJIPKH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 ClassOrganonitrogen compounds
ClassAmines
Sub ClassTertiary amines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-114.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility68.6 mg/mL at 25 °CNot Available
LogP1.45Not Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-9100000000-0d4221c186a87a101377JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-561d1404619070d9d054JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-07d1fdec785fa87a68b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-79b582e1c26266f5cb34JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-188de1a5866892011e07JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-665acea9e37e4543a27eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-d07939a17df9e5deecfcJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010411
KNApSAcK IDNot Available
Chemspider ID8158
KEGG Compound IDC14691
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriethylamine
METLIN IDNot Available
PubChem Compound8471
PDB IDNot Available
ChEBI ID35026
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .