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Showing metabocard for 2-Diethylaminoethanol (HMDB0033971)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:41 UTC
Update Date2023-02-21 17:23:50 UTC
HMDB IDHMDB0033971
Secondary Accession Numbers
  • HMDB33971
Metabolite Identification
Common Name2-Diethylaminoethanol
Description2-Diethylaminoethanol, also known as diethylethanolamine or DEAE, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on 2-Diethylaminoethanol.
Structure
Data?1677000230
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033971 (2-Diethylaminoethanol)


  Mrv0541 05061307282D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0033971 (2-Diethylaminoethanol)

HMDB0033971
     RDKit          3D
2-Diethylaminoethanol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3983   -1.3223   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -0.1795    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.2547   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.4721    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    2.2977   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.8579    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -0.7442   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.9920   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.9274   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.7836   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -2.1215    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.5035    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.7024    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    2.0935    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.2614    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.9136   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.6619   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    3.0391    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.7599   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.0010    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.0083    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.6279   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -1.8672    0.2073 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0033971 (2-Diethylaminoethanol)


  Mrv0541 05061307282D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033971

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <INCHI_KEY>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <FORMULA>
C6H15NO

> <MOLECULAR_WEIGHT>
117.1894

> <EXACT_MASS>
117.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.455971182643475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(diethylamino)ethan-1-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.21368336300000013

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593296720536461

> <JCHEM_PKA_STRONGEST_BASIC>
9.554486702815655

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
35.7776

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DEAE

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033971 (2-Diethylaminoethanol)

HMDB0033971
     RDKit          3D
2-Diethylaminoethanol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3983   -1.3223   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -0.1795    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.2547   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.4721    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    2.2977   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.8579    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -0.7442   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.9920   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.9274   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.7836   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -2.1215    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.5035    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.7024    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    2.0935    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.2614    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.9136   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.6619   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    3.0391    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.7599   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.0010    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.0083    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.6279   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -1.8672    0.2073 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0033971 (2-Diethylaminoethanol)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    3    4    5                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0033971 (2-Diethylaminoethanol)

COMPND    HMDB0033971
HETATM    1  C1  UNL     1      -2.398  -1.322  -0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.720  -0.179   0.448  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.476   0.255  -0.261  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.049   1.472   0.404  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.883   2.298  -0.452  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.416  -0.858   0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.822  -0.744  -0.417  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.420  -1.992  -0.030  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.356  -0.927  -0.706  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.856  -1.784  -1.039  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.722  -2.122   0.516  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.404  -0.503   1.478  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.368   0.702   0.575  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.951   2.093   0.604  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.412   1.261   1.408  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.210   2.914  -1.140  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.545   1.662  -1.015  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.400   3.039   0.199  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.017  -1.760  -0.428  1.00  0.00           H  
HETATM   20  H12 UNL     1       0.395  -1.001   1.124  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.419  -0.008   0.189  1.00  0.00           H  
HETATM   22  H14 UNL     1       2.022  -0.628  -1.467  1.00  0.00           H  
HETATM   23  H15 UNL     1       3.373  -1.867   0.207  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    6
CONECT    4    5   14   15
CONECT    5   16   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23
END
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SMILES for HMDB0033971 (2-Diethylaminoethanol)

CCN(CC)CCO
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INCHI for HMDB0033971 (2-Diethylaminoethanol)

InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-(Diethylamino)ethyl alcoholChEBI
beta-HydroxytriethylamineChEBI
DEAEChEBI
Diethyl(2-hydroxyethyl)amineChEBI
DiethylaminoethanolChEBI
DiethylethanolamineChEBI
DiethylmonoethanolamineChEBI
N,N-Diethyl-2-aminoethanolChEBI
N,N-Diethyl-N-(beta-hydroxyethyl)amineChEBI
N,N-DiethylethanolamineChEBI
b-(Diethylamino)ethyl alcoholGenerator
Β-(diethylamino)ethyl alcoholGenerator
b-HydroxytriethylamineGenerator
Β-hydroxytriethylamineGenerator
N,N-Diethyl-N-(b-hydroxyethyl)amineGenerator
N,N-Diethyl-N-(β-hydroxyethyl)amineGenerator
2-(N,N-Dimethylamino)ethanol hydrochlorideMeSH
2-(Dimethylamino)ethanol hydrochlorideMeSH
2-Diethylaminoethanol hydrochlorideMeSH
2-Diethylaminoethanol hydrochloride, 14C-labeledMeSH
2-Diethylaminoethanol sulfate (2:1)MeSH
2-Diethylaminoethanol tartrateMeSH
2-Diethylaminoethanol, sodium saltMeSH
Deanol hydrochlorideMeSH
Ethanol, 2-(dimethylamino)-, hydrochloride (1:1)MeSH
Ethanol, 2-dimethylamino-, hydrochlorideMeSH
(2-Hydroxyethyl)diethylamineHMDB
(diethylamino)EthanolHMDB
-DiethylaminoHMDB
2-(diethylamino)-EthanolHMDB
2-(diethylamino)EthanolHMDB
2-(diethylamino)Ethyl alcoholHMDB
2-(N,N-diethylamino)EthanolHMDB
2-DiethylaminoHMDB
2-diethylamino-EthanolHMDB
2-Diethylaminoethanol, 9ciHMDB
2-HydroxytriethylamineHMDB
2-N-(diethylamino)EthanolHMDB
2-N-DiethylaminoethanolHMDB
beta-(diethylamino)EthanolHMDB
beta-DiethylaminoethanolHMDB
beta-Diethylaminoethyl alcoholHMDB
DehydasalHMDB
DiaethylaminoaethanolHMDB
diethylamino EthanolHMDB
ETHANOL,2-diethylaminoHMDB
N, N-DiethylethanolamineHMDB
N,N-Diethyl-2-hydroxyethylamineHMDB
N,N-DiethylaminoethanolHMDB
N,N-DiethylmonoethanolamineHMDB
N-(diethylamino)EthanolHMDB
N-DiethylaminoethanolHMDB
Pennad 150HMDB
PerdilatonHMDB
Chemical FormulaC6H15NO
Average Molecular Weight117.1894
Monoisotopic Molecular Weight117.115364107
IUPAC Name2-(diethylamino)ethan-1-ol
Traditional NameDEAE
CAS Registry Number100-37-8
SMILES
CCN(CC)CCO
InChI Identifier
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
InChI KeyBFSVOASYOCHEOV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point163.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP0.050 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility665 g/LALOGPS
logP0.56ALOGPS
logP0.21ChemAxon
logS0.75ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability14.46 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]+124.09231661259
DarkChem[M-H]-118.64131661259
DeepCCS[M+H]+127.86530932474
DeepCCS[M-H]-125.25430932474
DeepCCS[M-2H]-161.53230932474
DeepCCS[M+Na]+136.45130932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-130.232859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DiethylaminoethanolCCN(CC)CCO1624.7Standard polar33892256
2-DiethylaminoethanolCCN(CC)CCO895.0Standard non polar33892256
2-DiethylaminoethanolCCN(CC)CCO891.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Diethylaminoethanol,1TMS,isomer #1CCN(CC)CCO[Si](C)(C)C1052.6Semi standard non polar33892256
2-Diethylaminoethanol,1TBDMS,isomer #1CCN(CC)CCO[Si](C)(C)C(C)(C)C1273.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-679642371f35e680a2162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-c65d76d5528026f7e7162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol CI-B (Non-derivatized)splash10-014i-0900000000-798a98f8899d79a390442017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-0e3e36718a949839e4ca2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-4babed528318afee12022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-419afeeab276c9a36e302017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-679642371f35e680a2162018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-c65d76d5528026f7e7162018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol CI-B (Non-derivatized)splash10-014i-0900000000-798a98f8899d79a390442018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-0e3e36718a949839e4ca2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-4babed528318afee12022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Diethylaminoethanol EI-B (Non-derivatized)splash10-000i-9000000000-419afeeab276c9a36e302018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Diethylaminoethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-8635568927d2a02724b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Diethylaminoethanol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9200000000-772be939fd33e13941f32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Diethylaminoethanol 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 - 2-Diethylaminoethanol 10V, Positive-QTOFsplash10-014i-1900000000-0d3d077e3c625a02f1332015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Positive-QTOFsplash10-0uxr-4900000000-0ff07e3595583a2fec8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Positive-QTOFsplash10-00fr-9100000000-68f36287c0225874fcf42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Negative-QTOFsplash10-014i-4900000000-ad21c23f9f507797f9ba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Negative-QTOFsplash10-014i-9600000000-58b1e4dfbbe5b6ee32652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Negative-QTOFsplash10-006x-9000000000-8bc79a57309fabe0e4892015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Positive-QTOFsplash10-0uxr-1900000000-875cd6dae71978dc1f4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Positive-QTOFsplash10-0udi-0900000000-8ab050f625b59a8524552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Positive-QTOFsplash10-0uk9-9500000000-191e1b59f0e0845c2eb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 10V, Negative-QTOFsplash10-014i-0900000000-8749507c5f3ff7c4c1e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 20V, Negative-QTOFsplash10-00kb-9500000000-0b41fe27133c03c813cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Diethylaminoethanol 40V, Negative-QTOFsplash10-0006-9000000000-154488c2ba6e0c06d07d2021-09-22Wishart 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+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 IDFDB012202
KNApSAcK IDNot Available
Chemspider ID13842001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Diethylaminoethanol
METLIN IDNot Available
PubChem Compound7497
PDB IDNot Available
ChEBI ID52153
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1263071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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