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Showing metabocard for Triethylamine (HMDB0032539)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:21 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032539
Secondary Accession Numbers
  • HMDB32539
Metabolite Identification
Common 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.
Structure
Data?1677000138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032539 (Triethylamine)


  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032539 (Triethylamine)

HMDB0032539
     RDKit          3D
Triethylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.2547   -2.3432   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.8878   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -0.1106    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.2530    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.3575    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -0.4046   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.0871    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -2.7745   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.6430    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -2.8243   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.6000   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.5605    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    1.3635    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.4065   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.5597   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.3895    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    3.3108    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.1639   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -1.4528   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.8492    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.0377   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.9274    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

3D SDF for HMDB0032539 (Triethylamine)


  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032539

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CC

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

> <INCHI_KEY>
ZMANZCXQSJIPKH-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.19

> <EXACT_MASS>
101.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48342914038312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2605933296666665

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.209324553797318

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.2339

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032539 (Triethylamine)

HMDB0032539
     RDKit          3D
Triethylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.2547   -2.3432   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.8878   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -0.1106    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.2530    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    2.3575    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -0.4046   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.0871    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -2.7745   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.6430    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -2.8243   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.6000   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.5605    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    1.3635    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.4065   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.5597   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.3895    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    3.3108    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.1639   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -1.4528   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.8492    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.0377   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.9274    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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PDB for HMDB0032539 (Triethylamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    3    7                                                       
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032539 (Triethylamine)

COMPND    HMDB0032539
HETATM    1  C1  UNL     1      -1.255  -2.343  -0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.396  -0.888  -0.228  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.247  -0.111   0.304  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.727   1.253   0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.207   2.357   0.389  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.904  -0.405  -0.494  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.233  -0.087   0.123  1.00  0.00           C  
HETATM    8  H1  UNL     1      -0.287  -2.774  -0.293  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.599  -2.643   0.978  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.017  -2.824  -0.748  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.555  -0.600  -1.312  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.323  -0.561   0.291  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.579   1.363   0.861  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.185   1.406  -0.887  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.877   2.560  -0.483  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.701   2.389   1.363  1.00  0.00           H  
HETATM   17  H10 UNL     1      -0.435   3.311   0.407  1.00  0.00           H  
HETATM   18  H11 UNL     1       0.879   0.164  -1.479  1.00  0.00           H  
HETATM   19  H12 UNL     1       0.914  -1.453  -0.784  1.00  0.00           H  
HETATM   20  H13 UNL     1       2.313   0.849   0.662  1.00  0.00           H  
HETATM   21  H14 UNL     1       2.977  -0.038  -0.700  1.00  0.00           H  
HETATM   22  H15 UNL     1       2.600  -0.927   0.779  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    6
CONECT    4    5   13   14
CONECT    5   15   16   17
CONECT    6    7   18   19
CONECT    7   20   21   22
END
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SMILES for HMDB0032539 (Triethylamine)

CCN(CC)CC
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INCHI for HMDB0032539 (Triethylamine)

InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
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View in JSmolView Stereo Labels
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 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
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
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-114.7 °CNot Available
Boiling Point88.80 to 89.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility68.6 mg/mL at 25 °CNot Available
LogP1.45Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.79131661259
DarkChem[M-H]-117.03931661259
DeepCCS[M+H]+128.2830932474
DeepCCS[M-H]-126.26230932474
DeepCCS[M-2H]-161.97730932474
DeepCCS[M+Na]+136.64130932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriethylamineCCN(CC)CC748.3Standard polar33892256
TriethylamineCCN(CC)CC668.2Standard non polar33892256
TriethylamineCCN(CC)CC664.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Triethylamine EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Triethylamine EI-B (Non-derivatized)splash10-000i-9000000000-5ac6f611cfc4eb91767d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-9100000000-0d4221c186a87a1013772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 10V, Positive-QTOFsplash10-0udi-0900000000-561d1404619070d9d0542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 20V, Positive-QTOFsplash10-0udi-1900000000-07d1fdec785fa87a68b72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 40V, Positive-QTOFsplash10-00b9-9100000000-79b582e1c26266f5cb342015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 10V, Negative-QTOFsplash10-0udi-0900000000-188de1a5866892011e072015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 20V, Negative-QTOFsplash10-0udi-1900000000-665acea9e37e4543a27e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 40V, Negative-QTOFsplash10-00di-9200000000-d07939a17df9e5deecfc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 10V, Positive-QTOFsplash10-0udi-0900000000-ab16eb91e20db4140f192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 20V, Positive-QTOFsplash10-0udi-2900000000-f866f9eb6ea8075802032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 40V, Positive-QTOFsplash10-0udr-8900000000-268070f31c2645d742d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 10V, Negative-QTOFsplash10-0udi-0900000000-45f4c25bccec6fb7d21c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 20V, Negative-QTOFsplash10-0udj-6900000000-11e1f89721dde1a384382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylamine 40V, Negative-QTOFsplash10-0006-9000000000-b57ddb99f34369de5b602021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB010411
KNApSAcK IDC00050499
Chemspider ID8158
KEGG Compound IDC14691
BioCyc IDTRIETHYLAMINE
BiGG IDNot Available
Wikipedia LinkTriethylamine
METLIN IDNot Available
PubChem Compound8471
PDB IDNot Available
ChEBI ID35026
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1108621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .