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Showing metabocard for 2,4-Hexadienyl propionate (HMDB0032314)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:08 UTC
Update Date2023-02-21 17:21:53 UTC
HMDB IDHMDB0032314
Secondary Accession Numbers
  • HMDB32314
Metabolite Identification
Common Name2,4-Hexadienyl propionate
Description2,4-Hexadienyl propionate, also known as sorbyl propionate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on 2,4-Hexadienyl propionate.
Structure
Data?1677000113
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032314 (2,4-Hexadienyl propionate)


  Mrv0541 05061306272D          

 11 10  0  0  0  0            999 V2000
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    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
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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
  5  3  2  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  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032314 (2,4-Hexadienyl propionate)

HMDB0032314
     RDKit          3D
2,4-Hexadienyl propionate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9233    1.0417    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    0.0170    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.3415   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.7305   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.5343   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.5781   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -1.4051    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -0.2848    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    0.6273   -0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.2117    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    1.0722    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    0.6843    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    1.9827    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    1.2294   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -1.0090    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.3834   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -1.7517   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.4916   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.6048   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.5753   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -1.0480    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.3049    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    0.8993    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    1.4641    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    1.8037    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0032314 (2,4-Hexadienyl propionate)


  Mrv0541 05061306272D          

 11 10  0  0  0  0            999 V2000
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    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
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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
  5  3  2  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  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032314

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
ZVBREIRNEOXCKQ-TWTPFVCWSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.2063

> <EXACT_MASS>
154.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.325073150626555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl propanoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.26818468

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040313070496969

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.19450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032314 (2,4-Hexadienyl propionate)

HMDB0032314
     RDKit          3D
2,4-Hexadienyl propionate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9233    1.0417    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    0.0170    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.3415   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.7305   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.5343   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.5781   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -1.4051    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -0.2848    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    0.6273   -0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.2117    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    1.0722    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    0.6843    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    1.9827    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    1.2294   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -1.0090    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.3834   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -1.7517   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.4916   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.6048   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.5753   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -1.0480    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.3049    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    0.8993    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    1.4641    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    1.8037    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0032314 (2,4-Hexadienyl propionate)

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      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032314 (2,4-Hexadienyl propionate)

COMPND    HMDB0032314
HETATM    1  C1  UNL     1       4.923   1.042   0.397  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.861   0.017   0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.626   0.341  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.658  -0.731  -0.289  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.400  -0.534  -0.631  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.613  -1.578  -0.800  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.723  -1.405   0.088  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.511  -0.285   0.081  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.263   0.627  -0.726  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.646  -0.212   1.056  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.409   1.072   0.922  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.730   0.684   1.038  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.511   1.983   0.828  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.352   1.229  -0.622  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.162  -1.009   0.381  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.375   1.383  -0.290  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.959  -1.752  -0.122  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.101   0.492  -0.799  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.243  -2.605  -0.621  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.981  -1.575  -1.864  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.316  -1.048   0.825  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.231  -0.305   2.099  1.00  0.00           H  
HETATM   23  H12 UNL     1      -5.355   0.899   0.364  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.619   1.464   1.932  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.749   1.804   0.381  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7   19   20
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0032314 (2,4-Hexadienyl propionate)

CCC(=O)OC\C=C\C=C\C
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INCHI for HMDB0032314 (2,4-Hexadienyl propionate)

InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Hexadienyl propionic acidGenerator
2,4-Hexadien-1-ol, propanoateHMDB
2,4-Hexadien-1-ol, propionateHMDB
2,4-Hexadienol monopropionateHMDB
Sorbyl propionateHMDB
(2E,4E)-Hexa-2,4-dien-1-yl propanoic acidHMDB
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Name(2E,4E)-hexa-2,4-dien-1-yl propanoate
Traditional Name(2E,4E)-hexa-2,4-dien-1-yl propanoate
CAS Registry Number16491-25-1
SMILES
CCC(=O)OC\C=C\C=C\C
InChI Identifier
InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChI KeyZVBREIRNEOXCKQ-TWTPFVCWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP2.76ALOGPS
logP2.27ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.19 m³·mol⁻¹ChemAxon
Polarizability18.33 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]+139.13731661259
DarkChem[M-H]-135.84631661259
DeepCCS[M+H]+132.32830932474
DeepCCS[M-H]-129.11130932474
DeepCCS[M-2H]-166.05430932474
DeepCCS[M+Na]+141.42430932474
AllCCS[M+H]+137.132859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Hexadienyl propionateCCC(=O)OC\C=C\C=C\C1704.5Standard polar33892256
2,4-Hexadienyl propionateCCC(=O)OC\C=C\C=C\C1153.2Standard non polar33892256
2,4-Hexadienyl propionateCCC(=O)OC\C=C\C=C\C1207.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0560-9000000000-284a43e98420d1b3b26a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl propionate 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 - 2,4-Hexadienyl propionate 10V, Positive-QTOFsplash10-0a4i-9600000000-61b15e9aa77c8eb06e652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 20V, Positive-QTOFsplash10-001i-9000000000-08c24f03ee3df25ac1bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 40V, Positive-QTOFsplash10-0pbc-9000000000-b5a0cb86a699d176b2dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 10V, Negative-QTOFsplash10-0zfr-9500000000-66857034d880c70adaab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 20V, Negative-QTOFsplash10-05fr-9100000000-2e9f008f26cc8ec6a2eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 40V, Negative-QTOFsplash10-0a4i-9000000000-00ec32193a398e409a052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 10V, Negative-QTOFsplash10-00di-9000000000-5fff069f3655fdd0dca92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 20V, Negative-QTOFsplash10-00di-9000000000-162fce1969aca869dcc42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 40V, Negative-QTOFsplash10-06di-9000000000-e6ef783896c7d69b30892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 10V, Positive-QTOFsplash10-001i-9000000000-62c8ab66354ac025bab02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 20V, Positive-QTOFsplash10-003r-9000000000-7e1d82fcbbf3235768942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl propionate 40V, Positive-QTOFsplash10-0560-9000000000-a38eb68d077c03b0394f2021-09-24Wishart 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
  • 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 IDFDB009562
KNApSAcK IDNot Available
Chemspider ID4905427
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6386721
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .