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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:27 UTC

Update Date

2023-02-21 17:19:15 UTC

HMDB ID

HMDB0029760

Secondary Accession Numbers

HMDB29760

Metabolite Identification

Common Name

1,1-Diethoxy-2-hexene

Description

1,1-Diethoxy-2-hexene belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxy-2-hexene is a caraway, celery, and dry tasting compound. Based on a literature review very few articles have been published on 1,1-Diethoxy-2-hexene.

Structure

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

HMDB0029760
     RDKit          3D
1,1-Diethoxy-2-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2955    1.0242    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.4883    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.1064   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.8209   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.0725    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.1372   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9892   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.6613   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -2.8661   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.2819   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    2.3073   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.7715    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4657    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.4541    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.4218   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.8366    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.7892    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.7833   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.2105   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -1.2922   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    0.4022    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.1850    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.9589    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.9515    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.4507   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -2.6475   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.5396   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    2.0943   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    3.1864   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.9439    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.4671    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.3222    1.4837 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  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0029760
     RDKit          3D
1,1-Diethoxy-2-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2955    1.0242    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.4883    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.1064   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.8209   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.0725    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.1372   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9892   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.6613   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -2.8661   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.2819   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    2.3073   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.7715    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4657    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.4541    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.4218   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.8366    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.7892    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.7833   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.2105   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -1.2922   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    0.4022    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.1850    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.9589    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.9515    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.4507   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -2.6475   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.5396   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    2.0943   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    3.1864   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.9439    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.4671    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.3222    1.4837 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  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  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       0.206 -11.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -9.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -8.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -7.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11    5   10                                                       
CONECT   12    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0029760
HETATM    1  C1  UNL     1       3.296   1.024   0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.327  -0.488   0.666  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.647  -1.106  -0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.237  -0.821  -0.671  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.455  -0.072   0.069  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.004   0.137  -0.242  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.476  -0.989  -0.927  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.429  -1.661  -0.160  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.954  -2.866  -0.859  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.095   1.282  -0.988  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.803   2.307  -0.433  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.218   2.771   0.884  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.935   1.466   1.595  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.318   1.454   0.501  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.717   1.422  -0.236  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.972  -0.837   1.655  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.410  -0.789   0.628  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.189  -0.783  -1.425  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.785  -2.211  -0.461  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.752  -1.292  -1.546  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.896   0.402   0.934  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.526   0.185   0.737  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.025  -1.959   0.814  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.269  -0.951   0.040  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.561  -3.451  -0.117  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.641  -2.647  -1.697  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.135  -3.540  -1.168  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.877   2.094  -0.273  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.740   3.186  -1.121  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.850   1.944   1.506  1.00  0.00           H  
HETATM   31  H19 UNL     1      -0.357   3.467   0.662  1.00  0.00           H  
HETATM   32  H20 UNL     1      -1.975   3.322   1.484  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   10   22
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   25   26   27
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0029760
     RDKit          3D
1,1-Diethoxy-2-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2955    1.0242    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.4883    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.1064   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.8209   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.0725    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.1372   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9892   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.6613   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -2.8661   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.2819   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    2.3073   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.7715    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.4657    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.4541    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.4218   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.8366    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.7892    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.7833   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.2105   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -1.2922   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    0.4022    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.1850    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.9589    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.9515    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.4507   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -2.6475   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.5396   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    2.0943   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    3.1864   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.9439    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.4671    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    3.3222    1.4837 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  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-1,1-Diethoxy-2-hexene	HMDB
(e)-1,1-Diethoxyhex-2-ene	HMDB
1,1-Diethoxy-(2E)-2-hexene	HMDB
1,1-Diethoxy-(e)-2-hexene	HMDB
1,1-Diethoxy-trans-2-hexene	HMDB
2-Hexenal diethyl acetal, predominantly trans	HMDB
2-Hexenal diethyl acetal, trans	HMDB
trans-2-Hexen-1-al diethyl acetal	HMDB
trans-2-Hexenal diethyl acetal	HMDB
trans-2-Hexenal diethylacetal	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

(2E)-1,1-diethoxyhex-2-ene

Traditional Name

(2E)-1,1-diethoxyhex-2-ene

CAS Registry Number

67746-30-9

SMILES

CCC\C=C\C(OCC)OCC

InChI Identifier

InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+

InChI Key

WMQKYHTZGYIHHD-CMDGGOBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0029760)

Exogenous

Food

Food (HMDB: HMDB0029760)

Exogenous (HMDB: HMDB0029760)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0029760)

Role

Biological role

Energy source (HMDB: HMDB0029760)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029760)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0029760)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	76.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	179.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.302 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.33 m³·mol⁻¹	ChemAxon
Polarizability	21.25 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]+	144.726	31661259
DarkChem	[M-H]-	140.455	31661259
DeepCCS	[M+H]+	143.056	30932474
DeepCCS	[M-H]-	140.228	30932474
DeepCCS	[M-2H]-	176.847	30932474
DeepCCS	[M+Na]+	152.156	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	6.92 minutes	32390414
Predicted by Siyang on May 30, 2022	20.5305 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2474.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	713.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	499.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	876.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	780.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1800.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	609.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1667.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	614.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	498.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	567.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	649.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diethoxy-2-hexene	CCC\C=C\C(OCC)OCC	1265.2	Standard polar	33892256
1,1-Diethoxy-2-hexene	CCC\C=C\C(OCC)OCC	1102.2	Standard non polar	33892256
1,1-Diethoxy-2-hexene	CCC\C=C\C(OCC)OCC	1105.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)	splash10-056r-9200000000-df0ab4050243adc6680b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)	splash10-056r-9200000000-df0ab4050243adc6680b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9300000000-4908b9a494fe3ccdc69b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene 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 - 1,1-Diethoxy-2-hexene 10V, Positive-QTOF	splash10-00di-2900000000-32a14b31e45b4fe847e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOF	splash10-0002-9300000000-0b2ab31d6fedd6fc8d5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOF	splash10-0aou-9000000000-d9dde93a405dda12cdab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOF	splash10-00di-1900000000-3d195dad4760576487c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOF	splash10-00fs-6900000000-9604b8088400148ee7d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOF	splash10-0002-9200000000-4ee03fa557cd088349f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOF	splash10-00fr-5900000000-ec662c1a38dfa6a546bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOF	splash10-0002-9000000000-894e59c0ea775dcc26e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOF	splash10-0002-9000000000-abad74abf0395f526524	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Positive-QTOF	splash10-001i-9200000000-395560542f91fdc2624a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOF	splash10-001i-9000000000-a03526f5c4fcbe041033	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOF	splash10-001l-9000000000-ab5f773369f3a77f0d2e	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+Na]+)	2023-02-03	FELIX 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

FDB000965

KNApSAcK ID

Not Available

Chemspider ID

4517218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365137

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026561

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 1,1-Diethoxy-2-hexene (HMDB0029760)

MOL for HMDB0029760 (1,1-Diethoxy-2-hexene)

3D MOL for HMDB0029760 (1,1-Diethoxy-2-hexene)

3D SDF for HMDB0029760 (1,1-Diethoxy-2-hexene)

3D-SDF for HMDB0029760 (1,1-Diethoxy-2-hexene)

PDB for HMDB0029760 (1,1-Diethoxy-2-hexene)

3D PDB for HMDB0029760 (1,1-Diethoxy-2-hexene)

SMILES for HMDB0029760 (1,1-Diethoxy-2-hexene)

INCHI for HMDB0029760 (1,1-Diethoxy-2-hexene)

Structure for HMDB0029760 (1,1-Diethoxy-2-hexene)

3D Structure for HMDB0029760 (1,1-Diethoxy-2-hexene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra