Record Information
Version1.0
Creation Date2016-05-19 02:28:08 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007615
Identification
Common NameTEA TREE OIL (MELALEUCA ALTERNIFOLIA)
ClassSmall Molecule
DescriptionA tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group.
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(C2H5)3NChEBI
(Diethylamino)ethaneChEBI
N,N,N-TriethylamineChEBI
N,N-DiethylethanamineChEBI
NEt3ChEBI
TEAChEBI
TENChEBI
TriaethylaminChEBI
TriethylaminChEBI
Triethylamine acetateMeSH
Triethylamine dinitrateMeSH
Triethylamine hydrobromideMeSH
Triethylamine hydrochlorideMeSH
Triethylamine maleate (1:1)MeSH
Triethylamine phosphateMeSH
Triethylamine phosphate (1:1)MeSH
Triethylamine phosphonate (1:1)MeSH
Triethylamine sulfateMeSH
Triethylamine sulfate (2:1)MeSH
Triethylamine sulfite (1:1)MeSH
Triethylamine sulfite (2:1)MeSH
Triethylammonium formateMeSH
DiethylaminoethaneHMDB
N,N-Diethyl-ethanamineHMDB
TrietilaminaHMDB
Chemical FormulaC6H15N
Average Molecular Mass101.190 g/mol
Monoisotopic Mass101.120 g/mol
CAS Registry Number68647-73-4
IUPAC Nametriethylamine
Traditional Nametriethylamine
SMILESCCN(CC)CC
InChI IdentifierInChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyZMANZCXQSJIPKH-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-9100000000-0d4221c186a87a101377Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-561d1404619070d9d054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-07d1fdec785fa87a68b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-79b582e1c26266f5cb34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-188de1a5866892011e07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-665acea9e37e4543a27eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-d07939a17df9e5deecfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ab16eb91e20db4140f19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-f866f9eb6ea807580203Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-8900000000-268070f31c2645d742d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-45f4c25bccec6fb7d21cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-6900000000-11e1f89721dde1a38438Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b57ddb99f34369de5b60Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032539
FooDB IDFDB010411
Phenol Explorer IDNot Available
KNApSAcK IDC00050499
BiGG IDNot Available
BioCyc IDTRIETHYLAMINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTriethylamine
Chemspider ID8158
ChEBI ID35026
PubChem Compound ID8471
Kegg Compound IDC14691
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24359525
2. EAFUS: Everything Added to Food in the United States.