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Showing metabocard for Hexyl 2E-hexenoate (HMDB0038269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:16 UTC
Update Date2023-02-21 17:26:25 UTC
HMDB IDHMDB0038269
Secondary Accession Numbers
  • HMDB38269
Metabolite Identification
Common NameHexyl 2E-hexenoate
DescriptionHexyl 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 Hexyl 2E-hexenoate.
Structure
Data?1677000385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038269 (Hexyl 2E-hexenoate)


  Mrv0541 05061310202D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038269 (Hexyl 2E-hexenoate)

HMDB0038269
     RDKit          3D
Hexyl 2E-hexenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.7046   -2.1042    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -2.0419    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -0.8920    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.6734    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.3959    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.1245    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.8512    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.0992   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.2187   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.5611   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.8933   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.2251   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    1.5620   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    2.7327   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -1.1281    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -2.3862    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -2.8229    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -2.9802    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -1.8561    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.1071    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0051    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.1409    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.2086    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -0.5634   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    1.1237   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.3415    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    1.3587    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.0580   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.7765   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.0345    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.3307    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681    1.7572   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.6433   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.4689   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    3.1816   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    3.5042   -2.0546 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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3D SDF for HMDB0038269 (Hexyl 2E-hexenoate)


  Mrv0541 05061310202D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038269

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+

> <INCHI_KEY>
NGQTTWDHJIMWOI-CSKARUKUSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.525992011846544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.400983351333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791523541785068

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.01160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl (2E)-hex-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038269 (Hexyl 2E-hexenoate)

HMDB0038269
     RDKit          3D
Hexyl 2E-hexenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.7046   -2.1042    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -2.0419    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -0.8920    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -0.6734    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.3959    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.1245    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.8512    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.0992   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.2187   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.5611   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.8933   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.2251   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    1.5620   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    2.7327   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -1.1281    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -2.3862    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -2.8229    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -2.9802    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -1.8561    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.1071    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0051    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.1409    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.2086    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -0.5634   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    1.1237   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.3415    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    1.3587    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.0580   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.7765   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.0345    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.3307    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681    1.7572   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.6433   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.4689   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    3.1816   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    3.5042   -2.0546 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0038269 (Hexyl 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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.281  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.947  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0038269 (Hexyl 2E-hexenoate)

COMPND    HMDB0038269
HETATM    1  C1  UNL     1       5.705  -2.104   3.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.330  -2.042   2.674  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.385  -0.892   1.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.137  -0.673   0.970  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.046  -1.396   1.085  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.831  -1.124   0.301  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.183  -1.851   0.455  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.750  -0.099  -0.605  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.379   0.219  -1.387  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.580   0.561  -0.551  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.756   0.893  -1.467  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.912   1.225  -0.566  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.110   1.562  -1.398  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.934   2.733  -2.313  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.211  -1.128   3.349  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.552  -2.386   4.410  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.368  -2.823   2.834  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.154  -2.980   2.139  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.566  -1.856   3.444  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.215  -1.107   1.001  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.697   0.005   2.301  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.115   0.141   0.269  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.053  -2.209   1.778  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.614  -0.563  -2.133  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.082   1.124  -1.990  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.895  -0.341   0.010  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.382   1.359   0.167  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.971   0.058  -2.154  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.489   1.776  -2.049  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.667   2.035   0.126  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.181   0.331   0.041  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.968   1.757  -0.724  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.309   0.643  -2.028  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.070   2.469  -3.388  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.938   3.182  -2.183  1.00  0.00           H  
HETATM   36  H22 UNL     1      -5.698   3.504  -2.055  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34   35   36
END
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SMILES for HMDB0038269 (Hexyl 2E-hexenoate)

CCCCCCOC(=O)\C=C\CCC
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INCHI for HMDB0038269 (Hexyl 2E-hexenoate)

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexyl 2E-hexenoic acidGenerator
2-Hexenoic acid, hexyl esterHMDB
FEMA 3692HMDB
Hexyl (e)-2-hexenoateHMDB
Hexyl ester(e)-2-hexenoic acidHMDB
Hexyl trans-2-hexenoateHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Namehexyl (2E)-hex-2-enoate
Traditional Namehexyl (2E)-hex-2-enoate
CAS Registry Number33855-57-1
SMILES
CCCCCCOC(=O)\C=C\CCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
InChI KeyNGQTTWDHJIMWOI-CSKARUKUSA-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 Point246.00 to 247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP5.036 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.75ALOGPS
logP4.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.97831661259
DarkChem[M-H]-148.21931661259
DeepCCS[M+H]+151.25130932474
DeepCCS[M-H]-147.5230932474
DeepCCS[M-2H]-185.26430932474
DeepCCS[M+Na]+160.92830932474
AllCCS[M+H]+152.632859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-152.632859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1733.3Standard polar33892256
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1415.2Standard non polar33892256
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1464.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-6337438b603ff3aa11ad2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 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 - Hexyl 2E-hexenoate 10V, Positive-QTOFsplash10-0002-5900000000-cc60d0c8764470521cba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Positive-QTOFsplash10-000j-9100000000-a8761c361c6be8f3617c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Positive-QTOFsplash10-052o-9000000000-62b503893a60471d5e942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-5900000000-745fa1e6c0c9d884c9392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Negative-QTOFsplash10-01ot-7900000000-d5fb139e06e40c99f13e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Negative-QTOFsplash10-00kb-9200000000-79bc1d003b3da1111da72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-9800000000-0f0b655c8a43b1a5a74e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Negative-QTOFsplash10-0002-8900000000-a374415466a9b71011cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Negative-QTOFsplash10-014i-9000000000-97ee1f0bad6665a03e922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Positive-QTOFsplash10-052n-9100000000-bb64e1b8a5036afef77b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Positive-QTOFsplash10-066s-9000000000-d1d17d2b48328a76408e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Positive-QTOFsplash10-0ar3-9000000000-d5c9d7b115dbc05794f42021-09-25Wishart 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 IDFDB017566
KNApSAcK IDNot Available
Chemspider ID4940550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037441
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.