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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:54 UTC

Update Date

2023-02-21 17:21:21 UTC

HMDB ID

HMDB0031843

Secondary Accession Numbers

HMDB31843

Metabolite Identification

Common Name

2,3-Undecanedione

Description

2,3-Undecanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 2,3-Undecanedione is an aldehydic, creamy, and dairy tasting compound. Based on a literature review very few articles have been published on 2,3-Undecanedione.

Structure

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

HMDB0031843
     RDKit          3D
2,3-Undecanedione
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.9627   -0.0870    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.0631   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.5310   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.3541    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    0.1149    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.1262   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.5930   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3615    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.1209    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.1234    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.5830   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.0673   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -1.5831   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.1169    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.6576    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -1.0890    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.5045   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.1038   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5409   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.6587   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.4279    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.3759   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6149    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.0866    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.8130   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.9126   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.6407   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.6291   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.4070    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.3593   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690   -0.9272   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.6807   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.3784    1.0008 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  2  0
  9 11  1  0
 11 12  1  0
 11 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
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END

HMDB0031843
     RDKit          3D
2,3-Undecanedione
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.9627   -0.0870    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.0631   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.5310   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.3541    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    0.1149    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.1262   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.5930   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3615    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.1209    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.1234    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.5830   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.0673   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -1.5831   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.1169    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.6576    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -1.0890    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.5045   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.1038   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5409   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.6587   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.4279    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.3759   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6149    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.0866    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.8130   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.9126   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.6407   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.6291   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.4070    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.3593   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690   -0.9272   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.6807   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.3784    1.0008 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  2  0
  9 11  1  0
 11 12  1  0
 11 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
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END

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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    2   11   12                                                  
CONECT   11    9   10   13                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0031843
HETATM    1  C1  UNL     1       4.963  -0.087   0.602  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.335  -0.063  -0.764  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.933   0.531  -0.626  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.176  -0.354   0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.737   0.115   0.565  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.010   0.126  -0.747  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.403   0.593  -0.562  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.101  -0.362   0.370  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.513   0.121   0.505  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.705   1.123   1.215  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.586  -0.583  -0.183  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.968  -0.067  -0.018  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.335  -1.583  -0.883  1.00  0.00           O  
HETATM   14  H1  UNL     1       6.059   0.117   0.511  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.459   0.658   1.246  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.789  -1.089   1.074  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.937   0.504  -1.501  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.262  -1.104  -1.144  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.017   1.541  -0.166  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.469   0.659  -1.601  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.686  -0.428   1.285  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.179  -1.376  -0.119  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.300  -0.615   1.305  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.729   1.087   1.077  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.499   0.813  -1.472  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.052  -0.913  -1.139  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.926   0.641  -1.558  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.360   1.629  -0.144  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.615  -0.407   1.364  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.091  -1.359  -0.107  1.00  0.00           H  
HETATM   31  H18 UNL     1      -6.669  -0.927  -0.082  1.00  0.00           H  
HETATM   32  H19 UNL     1      -6.131   0.681  -0.810  1.00  0.00           H  
HETATM   33  H20 UNL     1      -6.082   0.378   1.001  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   10   11
CONECT   11   12   13   13
CONECT   12   31   32   33
END

HMDB0031843
     RDKit          3D
2,3-Undecanedione
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.9627   -0.0870    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.0631   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.5310   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.3541    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    0.1149    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.1262   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.5930   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3615    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.1209    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.1234    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.5830   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.0673   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -1.5831   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.1169    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.6576    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -1.0890    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.5045   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.1038   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5409   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.6587   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.4279    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.3759   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6149    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.0866    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.8130   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.9126   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.6407   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.6291   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.4070    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.3593   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690   -0.9272   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    0.6807   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.3784    1.0008 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  2  0
  9 11  1  0
 11 12  1  0
 11 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
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Undecadione	HMDB
Acetyl nonanoyl	HMDB
Acetyl nonyryl	HMDB
Acetyl pelargonyl	HMDB
FEMA 3090	HMDB
Undecane-2,3-dione	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

undecane-2,3-dione

Traditional Name

undecane-2,3-dione

CAS Registry Number

7493-59-6

SMILES

CCCCCCCCC(=O)C(C)=O

InChI Identifier

InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-11(13)10(2)12/h3-9H2,1-2H3

InChI Key

RMMFUALOIIVORL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-diketones

Alternative Parents

Substituents

Alpha-diketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0031843)
Cell membrane (HMDB: HMDB0031843)

Source

Endogenous

Endogenous (HMDB: HMDB0031843)

Exogenous

Food

Food (HMDB: HMDB0031843)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031843)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.77 m³·mol⁻¹	ChemAxon
Polarizability	22.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.545	31661259
DarkChem	[M-H]-	144.965	31661259
DeepCCS	[M+H]+	152.348	30932474
DeepCCS	[M-H]-	148.778	30932474
DeepCCS	[M-2H]-	186.469	30932474
DeepCCS	[M+Na]+	161.628	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Undecanedione	CCCCCCCCC(=O)C(C)=O	1678.9	Standard polar	33892256
2,3-Undecanedione	CCCCCCCCC(=O)C(C)=O	1282.5	Standard non polar	33892256
2,3-Undecanedione	CCCCCCCCC(=O)C(C)=O	1315.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Undecanedione,1TMS,isomer #1	CCCCCCCC=C(O[Si](C)(C)C)C(C)=O	1566.4	Semi standard non polar	33892256
2,3-Undecanedione,1TMS,isomer #1	CCCCCCCC=C(O[Si](C)(C)C)C(C)=O	1498.5	Standard non polar	33892256
2,3-Undecanedione,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)CCCCCCCC	1554.7	Semi standard non polar	33892256
2,3-Undecanedione,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)CCCCCCCC	1513.5	Standard non polar	33892256
2,3-Undecanedione,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C	1673.3	Semi standard non polar	33892256
2,3-Undecanedione,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C	1650.8	Standard non polar	33892256
2,3-Undecanedione,1TBDMS,isomer #1	CCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=O	1803.9	Semi standard non polar	33892256
2,3-Undecanedione,1TBDMS,isomer #1	CCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=O	1705.9	Standard non polar	33892256
2,3-Undecanedione,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCCCCC	1757.5	Semi standard non polar	33892256
2,3-Undecanedione,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCCCCC	1690.0	Standard non polar	33892256
2,3-Undecanedione,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C(C)(C)C	2132.6	Semi standard non polar	33892256
2,3-Undecanedione,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C(C)(C)C	2000.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Undecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9100000000-54a550220cd4babc8a20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Undecanedione 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 - 2,3-Undecanedione 10V, Positive-QTOF	splash10-00kr-0900000000-13554c9c4a559c324c01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Positive-QTOF	splash10-03y1-7900000000-1b48acf9f314909ac3bb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Positive-QTOF	splash10-052f-9000000000-d120ab7118b2b79a2819	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Negative-QTOF	splash10-001i-0900000000-32b8f783355c43e5af5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Negative-QTOF	splash10-001u-2900000000-5349f185c02480220e02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Negative-QTOF	splash10-014u-9300000000-180fae4ca4bac0162490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Negative-QTOF	splash10-001i-1900000000-1a122304b95859e15460	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Negative-QTOF	splash10-000x-4900000000-c8461a24514c3166a207	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Negative-QTOF	splash10-0006-9000000000-a3c5127d7df393ea4a40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Positive-QTOF	splash10-0abi-9400000000-0f105fc451665b2e9929	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Positive-QTOF	splash10-0aov-9000000000-2fa59ac65646a788ea34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Positive-QTOF	splash10-05mo-9000000000-e8abb913ac565bac8d3c	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB008526

KNApSAcK ID

Not Available

Chemspider ID

55333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61404

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3-Undecanedione (HMDB0031843)

MOL for HMDB0031843 (2,3-Undecanedione)

3D MOL for HMDB0031843 (2,3-Undecanedione)

3D SDF for HMDB0031843 (2,3-Undecanedione)

3D-SDF for HMDB0031843 (2,3-Undecanedione)

PDB for HMDB0031843 (2,3-Undecanedione)

3D PDB for HMDB0031843 (2,3-Undecanedione)

SMILES for HMDB0031843 (2,3-Undecanedione)

INCHI for HMDB0031843 (2,3-Undecanedione)

Structure for HMDB0031843 (2,3-Undecanedione)

3D Structure for HMDB0031843 (2,3-Undecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra