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Showing metabocard for 2-Dodecenal (HMDB0031020)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:28 UTC
Update Date2023-02-21 17:19:51 UTC
HMDB IDHMDB0031020
Secondary Accession Numbers
  • HMDB31020
Metabolite Identification
Common Name2-Dodecenal
Description2-Dodecenal, also known as eryngial or trans-2-dodecenal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 2-dodecenal is considered to be a fatty aldehyde. 2-Dodecenal is a sweet, citrus, and fat tasting compound. 2-Dodecenal has been detected, but not quantified in, lemons (Citrus limon). This could make 2-dodecenal a potential biomarker for the consumption of these foods. 2-Dodecenal is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Dodecenal.
Structure
Data?1676999991
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031020 (2-Dodecenal)


  Mrv0541 05061305402D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031020 (2-Dodecenal)

HMDB0031020
     RDKit          3D
2-Dodecenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.0616    1.9350   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.9031   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.3159   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0378   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -1.5108   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -2.2452    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.4101    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -0.1847    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.5095    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    0.8077    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.1088   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    2.3717   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.1746   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.6066    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    2.0929   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.8981   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    1.3383   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    0.6542   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -0.9928   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.0019   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.3225    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.8966    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.6391   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.2222   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.1662    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -2.5786    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -2.0134    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.0573    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.4328    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.4601    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.0754   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.0651    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.4661    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.3826   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.6125   -2.0169 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
M  END
Download

3D SDF for HMDB0031020 (2-Dodecenal)


  Mrv0541 05061305402D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031020

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+

> <INCHI_KEY>
SSNZFFBDIMUILS-ZHACJKMWSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.02999220812369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-dodec-2-enal

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.317515355

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203792945095838

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.847500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031020 (2-Dodecenal)

HMDB0031020
     RDKit          3D
2-Dodecenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.0616    1.9350   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.9031   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.3159   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0378   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -1.5108   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -2.2452    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.4101    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -0.1847    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.5095    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    0.8077    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.1088   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    2.3717   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.1746   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.6066    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    2.0929   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.8981   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    1.3383   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    0.6542   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -0.9928   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.0019   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.3225    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.8966    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.6391   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.2222   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.1662    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -2.5786    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -2.0134    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.0573    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.4328    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.4601    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.0754   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.0651    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.4661    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.3826   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.6125   -2.0169 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
M  END
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PDB for HMDB0031020 (2-Dodecenal)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.933   6.311   0.000  0.00  0.00           O+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0031020 (2-Dodecenal)

COMPND    HMDB0031020
HETATM    1  C1  UNL     1      -2.062   1.935  -0.559  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.298   0.903  -1.634  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.011  -0.316  -1.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.262  -1.038  -0.018  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.926  -1.511  -0.508  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.146  -2.245   0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.147  -1.410   1.767  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.951  -0.185   1.425  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.293  -0.509   0.797  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.970   0.808   0.519  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.293   1.109  -0.726  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.944   2.372  -1.005  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.201   3.175  -0.087  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.603   1.607   0.357  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.978   2.093  -0.373  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.491   2.898  -0.903  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.971   1.338  -2.410  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.307   0.654  -2.068  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.282  -0.993  -1.943  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.987  -0.002  -0.655  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.158  -0.322   0.824  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.923  -1.897   0.284  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.340  -0.639  -0.827  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.073  -2.222  -1.355  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.713  -3.166   0.823  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.837  -2.579   0.132  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.699  -2.013   2.525  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.821  -1.057   2.167  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.108   0.433   2.336  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.378   0.460   0.728  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.173  -1.075  -0.132  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.931  -1.065   1.502  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.169   1.466   1.355  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.051   0.383  -1.489  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.205   2.612  -2.017  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   35
END
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SMILES for HMDB0031020 (2-Dodecenal)

CCCCCCCCC\C=C\C=O
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INCHI for HMDB0031020 (2-Dodecenal)

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-DodecenalChEBI
(e)-2-Dodecen-1-alChEBI
(e)-Dodec-2-en-1-alChEBI
EryngialChEBI
trans-2-DodecenalChEBI
trans-Dodec-2-enalChEBI
beta-Octyl acroleinHMDB
FEMA 2402HMDB
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name(2E)-dodec-2-enal
Traditional Name2-dodecenal
CAS Registry Number4826-62-4
SMILES
CCCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
InChI KeySSNZFFBDIMUILS-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point73.00 to 74.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility7.26 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.45ALOGPS
logP4.32ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.85 m³·mol⁻¹ChemAxon
Polarizability24.03 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]+148.4531661259
DarkChem[M-H]-145.92331661259
DeepCCS[M+H]+152.08730932474
DeepCCS[M-H]-148.46630932474
DeepCCS[M-2H]-186.22830932474
DeepCCS[M+Na]+161.47230932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-151.432859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-154.732859911

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, 2022.9.06 minutes32390414
Predicted by Siyang on May 30, 202220.7043 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.37 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2588.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid671.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid261.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid459.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid458.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid906.8 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 Acid871.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)145.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1869.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid570.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1736.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid706.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate756.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA643.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DodecenalCCCCCCCCC\C=C\C=O1823.1Standard polar33892256
2-DodecenalCCCCCCCCC\C=C\C=O1438.5Standard non polar33892256
2-DodecenalCCCCCCCCC\C=C\C=O1464.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Dodecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-015a-9200000000-c8704be9c204f2d754e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Dodecenal 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-Dodecenal 10V, Positive-QTOFsplash10-001i-0900000000-4dc76ede28b141e9efc72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Positive-QTOFsplash10-00lr-7900000000-de040f116ea09864be162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Positive-QTOFsplash10-052f-9000000000-61a280513bd69a3d7ddb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-04bd31aa402194db967a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Negative-QTOFsplash10-001i-0900000000-10d774b94ec0a40602ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Negative-QTOFsplash10-0006-9500000000-b50acd6312b72bb997f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Negative-QTOFsplash10-001i-0900000000-de94a530c192b4f2d4ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Negative-QTOFsplash10-014i-9300000000-ec15b7dae8b5391862f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Positive-QTOFsplash10-05o1-9000000000-478508827b016c13ac6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Positive-QTOFsplash10-0api-9000000000-ee30b735c1a4330977f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Positive-QTOFsplash10-052f-9000000000-2732fa1aae6864aa468d2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003013
KNApSAcK IDC00055616
Chemspider ID4446482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283361
PDB IDNot Available
ChEBI ID133741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .