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Showing Compound Triethylamine (FDB010411)

Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:27:52 UTC
Primary IDFDB010411
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTriethylamine
DescriptionIt is used as a food additive .
CAS Number121-44-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(C2H5)3NChEBI
(Diethylamino)ethaneChEBI
N,N,N-TriethylamineChEBI
N,N-DiethylethanamineChEBI
NEt3ChEBI
TEAChEBI
TENChEBI
TriaethylaminChEBI
TriethylaminChEBI
DiethylaminoethaneHMDB
N,N-Diethyl-ethanamineHMDB
Triethylamine hydrochlorideHMDB
TrietilaminaHMDB
Triethylamine phosphateMeSH
Triethylamine sulfite (2:1)MeSH
Triethylamine dinitrateMeSH
Triethylamine sulfate (2:1)MeSH
Triethylamine phosphate (1:1)MeSH
Triethylamine hydrobromideMeSH
Triethylamine acetateMeSH
Triethylamine sulfite (1:1)MeSH
Triethylamine maleate (1:1)MeSH
Triethylamine phosphonate (1:1)MeSH
Triethylamine sulfateMeSH
Triethylammonium formateMeSH
(diethylamino)ethanebiospider
Ethanamine, n,n-diethyl-biospider
N,n-diethylethanaminebiospider
N,n,n-triethylaminebiospider
Triethylamine [UN1296] [Flammable liquid]biospider
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
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-114.7 oC
Boiling PointNot Available
Experimental Water Solubility68.6 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP1.45HANSCH,C ET AL. (1995)
Experimental pKa10.8
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-9100000000-0d4221c186a87a101377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-561d1404619070d9d054View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-07d1fdec785fa87a68b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-79b582e1c26266f5cb34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-188de1a5866892011e07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-665acea9e37e4543a27eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-d07939a17df9e5deecfcView in MoNA
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
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
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference