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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:43 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037369

Secondary Accession Numbers

HMDB37369

Metabolite Identification

Common Name

Butyl 2-decenoate

Description

Butyl 2-decenoate 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 Butyl 2-decenoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037369
     RDKit          3D
Butyl 2-decenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.1867   -0.0475    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -0.8212   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.0381   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.0901   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.8584   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.0539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.2494   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.0606    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.1300    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2695    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.4238    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.2069    1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.2906    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    1.0091    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3239    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.0876    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    1.0277    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272   -0.4091    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.2512    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -1.8495   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8328   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.6247   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.9124   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.6365    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.9331   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.3916   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.8609   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    1.6535   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    1.6477   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -0.7552    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.9435   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9291    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.9819    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.7569    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.7479    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    0.9402    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    2.0797    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.9096   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2953   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -1.2276   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.8350    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.2552    1.3969 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241220032D          

 16 15  0  0  0  0            999 V2000
   -5.0055   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037369

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+

> <INCHI_KEY>
DTCZJIDFDTTXSG-VAWYXSNFSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68031527410921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (2E)-dec-2-enoate

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.290120681333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791525361395659

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.21360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2E)-dec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037369
     RDKit          3D
Butyl 2-decenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.1867   -0.0475    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -0.8212   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.0381   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.0901   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.8584   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.0539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.2494   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.0606    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.1300    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2695    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.4238    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.2069    1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.2906    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    1.0091    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3239    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.0876    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    1.0277    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272   -0.4091    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.2512    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -1.8495   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8328   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.6247   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.9124   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.6365    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.9331   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.3916   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.8609   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    1.6535   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    1.6477   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -0.7552    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.9435   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9291    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.9819    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.7569    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.7479    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    0.9402    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    2.0797    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.9096   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2953   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -1.2276   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.8350    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.2552    1.3969 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.344  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.009  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.675  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.340  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.671  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.337  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.003  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.666  -0.387   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -1.156   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.666   1.156   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.338  -0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672  -1.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.344  -1.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0037369
HETATM    1  C1  UNL     1      -6.187  -0.048   0.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.949  -0.821  -0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.951  -0.038  -1.642  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.687   0.090  -0.821  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.678   0.858  -1.637  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.377   1.054  -0.932  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.703  -0.249  -0.572  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.574  -0.061   0.120  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.089   1.130   0.403  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.372   1.270   1.097  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.810   2.424   1.337  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.131   0.207   1.504  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.359   0.291   2.168  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.420   1.009   1.406  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.713   0.324   0.072  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.178  -1.088   0.325  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.221   1.028   0.207  1.00  0.00           H  
HETATM   18  H2  UNL     1      -7.127  -0.409   0.930  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.371  -0.251   1.221  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.606  -1.849  -0.634  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.901  -0.833  -1.360  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.697  -0.625  -2.557  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.365   0.912  -1.973  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.894   0.636   0.099  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.350  -0.933  -0.574  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.542   0.392  -2.651  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.114   1.861  -1.826  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.719   1.653  -1.577  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.572   1.648  -0.016  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.397  -0.755   0.163  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.651  -0.943  -1.433  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.141  -0.929   0.423  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.532   1.982   0.104  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.720  -0.757   2.338  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.288   0.748   3.174  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.363   0.940   1.988  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.218   2.080   1.260  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.400   0.910  -0.539  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.723   0.295  -0.458  1.00  0.00           H  
HETATM   40  H24 UNL     1       7.134  -1.228  -0.252  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.432  -1.835   0.031  1.00  0.00           H  
HETATM   42  H26 UNL     1       6.460  -1.255   1.397  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0037369
     RDKit          3D
Butyl 2-decenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.1867   -0.0475    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -0.8212   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.0381   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.0901   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.8584   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.0539   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.2494   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.0606    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.1300    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2695    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.4238    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.2069    1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.2906    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    1.0091    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3239    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.0876    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    1.0277    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272   -0.4091    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.2512    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -1.8495   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8328   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.6247   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.9124   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.6365    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.9331   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.3916   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.8609   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    1.6535   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    1.6477   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -0.7552    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.9435   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9291    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.9819    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.7569    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.7479    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    0.9402    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    2.0797    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.9096   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2953   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -1.2276   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.8350    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.2552    1.3969 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl 2-decenoic acid	Generator
2-Decenoic acid, butyl ester	HMDB
Butyl decylenate	HMDB
FEMA 2194	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

butyl (2E)-dec-2-enoate

Traditional Name

butyl (2E)-dec-2-enoate

CAS Registry Number

7492-45-7

SMILES

CCCCCCC\C=C\C(=O)OCCCC

InChI Identifier

InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+

InChI Key

DTCZJIDFDTTXSG-VAWYXSNFSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037369)
Membrane (HMDB: HMDB0037369)

Biofluid or Excreta

Urine (HMDB: HMDB0037369)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037369)

Source

Endogenous

Endogenous (HMDB: HMDB0037369)

Animal

Animal (HMDB: HMDB0037369)

Exogenous

Food

Food (HMDB: HMDB0037369)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037369)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037369)

Cellular process

Cell signaling (HMDB: HMDB0037369)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037369)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037369)

Nutrient

Nutrient (HMDB: HMDB0037369)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037369)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037369)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	290.00 to 291.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.57 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.882 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.68	ALOGPS
logP	5.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	69.21 m³·mol⁻¹	ChemAxon
Polarizability	28.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.353	31661259
DarkChem	[M-H]-	157.426	31661259
DeepCCS	[M+H]+	159.376	30932474
DeepCCS	[M-H]-	156.992	30932474
DeepCCS	[M-2H]-	192.517	30932474
DeepCCS	[M+Na]+	168.181	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.3	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl 2-decenoate	CCCCCCC\C=C\C(=O)OCCCC	1936.7	Standard polar	33892256
Butyl 2-decenoate	CCCCCCC\C=C\C(=O)OCCCC	1600.4	Standard non polar	33892256
Butyl 2-decenoate	CCCCCCC\C=C\C(=O)OCCCC	1673.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9600000000-1c092ece3eca0ba5af2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Positive-QTOF	splash10-004i-0590000000-5df95a36eb3ac4249843	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Positive-QTOF	splash10-0m29-6910000000-6dcb67bb4d602f8a0bd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Positive-QTOF	splash10-0a4l-9100000000-04fba48e0cfec4e44c90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Negative-QTOF	splash10-0fb9-1890000000-9ddbe55a6af754220d93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Negative-QTOF	splash10-0gdi-1910000000-875d1109ac094f189fe3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Negative-QTOF	splash10-0ukc-6900000000-a20085c1cc1fe5a6d96a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Negative-QTOF	splash10-004i-1290000000-a9b0d82b18489c1f2ed9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Negative-QTOF	splash10-004i-3980000000-5f175fb7cffa83b7b84a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Negative-QTOF	splash10-00di-6900000000-72e02114759910761a7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Positive-QTOF	splash10-004i-9760000000-23dc864509d83f08961e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Positive-QTOF	splash10-0a4i-9100000000-3a7a96cb757dd510fb2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Positive-QTOF	splash10-0a4l-9000000000-94b4527d4340f3b571fc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016402

KNApSAcK ID

Not Available

Chemspider ID

4576427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463906

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Butyl 2-decenoate (HMDB0037369)

MOL for HMDB0037369 (Butyl 2-decenoate)

3D MOL for HMDB0037369 (Butyl 2-decenoate)

3D SDF for HMDB0037369 (Butyl 2-decenoate)

3D-SDF for HMDB0037369 (Butyl 2-decenoate)

PDB for HMDB0037369 (Butyl 2-decenoate)

3D PDB for HMDB0037369 (Butyl 2-decenoate)

SMILES for HMDB0037369 (Butyl 2-decenoate)

INCHI for HMDB0037369 (Butyl 2-decenoate)

Structure for HMDB0037369 (Butyl 2-decenoate)

3D Structure for HMDB0037369 (Butyl 2-decenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra