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Showing metabocard for Ethyl 2E-hexenoate (HMDB0032268)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:50 UTC
Update Date2023-02-21 17:21:49 UTC
HMDB IDHMDB0032268
Secondary Accession Numbers
  • HMDB32268
Metabolite Identification
Common NameEthyl 2E-hexenoate
DescriptionEthyl 2E-hexenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 2E-hexenoate.
Structure
Data?1677000109
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032268 (Ethyl 2E-hexenoate)


  Mrv0541 05061310202D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032268 (Ethyl 2E-hexenoate)

HMDB0032268
     RDKit          3D
Ethyl 2E-hexenoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6257    1.1222    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.3324    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.8066   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.0496   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.6922   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    0.0268   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.2432   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.6744   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.1189   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    0.9262    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.3925    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.7909    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    1.2619   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -0.9145    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.4624    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.7569   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -1.8729   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.0342   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -1.7599   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.2324   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.9667    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.5059    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    1.3889    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    1.6899    0.5719 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0032268 (Ethyl 2E-hexenoate)


  Mrv0541 05061310202D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032268

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+

> <INCHI_KEY>
SJRXWMQZUAOMRJ-VOTSOKGWSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.34557580261115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E)-hex-2-enoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.544754961333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7909905062381055

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.6846

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexenoic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032268 (Ethyl 2E-hexenoate)

HMDB0032268
     RDKit          3D
Ethyl 2E-hexenoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6257    1.1222    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.3324    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.8066   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.0496   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.6922   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    0.0268   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.2432   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.6744   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.1189   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    0.9262    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.3925    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.7909    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    1.2619   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -0.9145    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.4624    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.7569   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -1.8729   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.0342   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -1.7599   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.2324   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.9667    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.5059    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    1.3889    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    1.6899    0.5719 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0032268 (Ethyl 2E-hexenoate)

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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032268 (Ethyl 2E-hexenoate)

COMPND    HMDB0032268
HETATM    1  C1  UNL     1      -3.626   1.122   0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.265  -0.332   0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.284  -0.807  -0.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.026  -0.050  -0.654  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.108  -0.692  -0.427  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.396   0.027  -0.404  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.450   1.243  -0.594  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.545  -0.674  -0.166  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.836  -0.119  -0.116  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.005   0.926   0.939  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.333   1.392   0.975  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.758   1.791   0.265  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.188   1.262  -0.786  1.00  0.00           H  
HETATM   14  H4  UNL     1      -4.214  -0.915   0.190  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.912  -0.462   1.395  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.741  -0.757  -1.671  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.061  -1.873  -0.477  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.979   1.034  -0.823  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.074  -1.760  -0.258  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.160   0.232  -1.122  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.530  -0.967   0.143  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.491   0.506   1.866  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.065   1.389   1.276  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.725   1.690   0.572  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0032268 (Ethyl 2E-hexenoate)

CCC\C=C\C(=O)OCC
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INCHI for HMDB0032268 (Ethyl 2E-hexenoate)

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2E-hexenoic acidGenerator
Ethyl 2-hexenoateHMDB
Ethyl ester OF 2-hexenoic acidHMDB
Ethyl (2E)-hex-2-enoic acidGenerator
Ethyl 2-hexenoic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Nameethyl (2E)-hex-2-enoate
Traditional Name2-hexenoic acid, ethyl ester
CAS Registry Number1552-67-6
SMILES
CCC\C=C\C(=O)OCC
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChI KeySJRXWMQZUAOMRJ-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point167.00 to 174.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP2.51ALOGPS
logP2.54ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.68 m³·mol⁻¹ChemAxon
Polarizability16.35 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]+135.3131661259
DarkChem[M-H]-132.11131661259
DeepCCS[M+H]+134.9530932474
DeepCCS[M-H]-132.74730932474
DeepCCS[M-2H]-168.96130932474
DeepCCS[M+Na]+143.81130932474
AllCCS[M+H]+134.732859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+138.532859911
AllCCS[M+Na]+139.632859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-140.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.16 minutes32390414
Predicted by Siyang on May 30, 202215.4147 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2010.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid511.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid349.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid620.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid613.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1316.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid458.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1350.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate437.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA506.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1323.3Standard polar33892256
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1032.9Standard non polar33892256
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1074.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-98e15ac72d232fee51ff2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate 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 - Ethyl 2E-hexenoate 10V, Positive-QTOFsplash10-0006-6900000000-0dc44ef30c8a62d7dc6a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Positive-QTOFsplash10-052b-9100000000-a5db12a0fd82f9d8e44b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Positive-QTOFsplash10-0pbc-9000000000-b028e680f3c2c9b697622016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Negative-QTOFsplash10-0007-7900000000-6d55d57a183f8f6ecfae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Negative-QTOFsplash10-0002-9300000000-629db24f8734db6d386d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Negative-QTOFsplash10-0002-9000000000-d6d7dc004f0734636d672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Positive-QTOFsplash10-00kb-9100000000-9d9ced0dc8e969835e412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Positive-QTOFsplash10-0ar4-9000000000-f5cb7269db3f7ce112702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Positive-QTOFsplash10-00kf-9000000000-6f31681036985abc56752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-9100000000-989c4969b13010e79e742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Negative-QTOFsplash10-004j-9000000000-5dc3499af59a3308937f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Negative-QTOFsplash10-014i-9000000000-444e8946ed7c3fadcc9e2021-09-24Wishart 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
  • Extracellular
  • Membrane
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 IDFDB009391
KNApSAcK IDNot Available
Chemspider ID4516916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364778
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1385771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.