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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:43 UTC

Update Date

2023-02-21 17:26:44 UTC

HMDB ID

HMDB0038783

Secondary Accession Numbers

HMDB38783

Metabolite Identification

Common Name

(Z)-1-(1-Ethoxyethoxy)-3-hexene

Description

(Z)-1-(1-Ethoxyethoxy)-3-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 (Z)-1-(1-Ethoxyethoxy)-3-hexene is an earthy, green, and leaf tasting compound (Z)-1-(1-Ethoxyethoxy)-3-hexene has been detected, but not quantified in, fruits. This could make (Z)-1-(1-ethoxyethoxy)-3-hexene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-1-(1-Ethoxyethoxy)-3-hexene.

Structure

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

HMDB0038783
     RDKit          3D
(Z)-1-(1-Ethoxyethoxy)-3-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2741    0.4456    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0250   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.0952   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.4697   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.3549   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.6245    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.3611    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.9034   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -1.8907   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.6579    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6483    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    1.0692   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.5714    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    0.9933    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -0.6208    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.9903    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.1811   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.8758   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.4601    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    0.1227   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.3368   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.0844    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    0.3806    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.0696   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -2.9119   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.9913   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.5358   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.3473    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.7121    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.0878   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.3908   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.0891   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 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

HMDB0038783
     RDKit          3D
(Z)-1-(1-Ethoxyethoxy)-3-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2741    0.4456    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0250   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.0952   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.4697   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.3549   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.6245    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.3611    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.9034   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -1.8907   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.6579    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6483    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    1.0692   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.5714    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    0.9933    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -0.6208    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.9903    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.1811   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.8758   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.4601    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    0.1227   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.3368   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.0844    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    0.3806    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.0696   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -2.9119   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.9913   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.5358   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.3473    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.7121    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.0878   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.3908   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.0891   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 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      12.979   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    3   11   12                                                  
CONECT   11    5   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0038783
HETATM    1  C1  UNL     1      -5.274   0.446   0.780  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.292   1.025  -0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.165   0.095  -0.499  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.940   0.470  -0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.725  -0.355  -0.482  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.029  -0.625   0.782  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.146  -1.361   0.679  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.161  -0.903  -0.111  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.622  -1.891  -1.154  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.255  -0.658   0.725  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.696   0.648   0.674  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.138   1.069  -0.707  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.952   0.571   1.839  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.233   0.993   0.680  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.491  -0.621   0.540  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.907   1.990   0.178  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.840   1.181  -1.155  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.326  -0.876  -0.929  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.763   1.460   0.208  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.155   0.123  -1.269  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.091  -1.337  -0.876  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.650  -1.084   1.527  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.308   0.381   1.212  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.946   0.070  -0.603  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.232  -2.912  -0.974  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.729  -1.991  -1.195  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.312  -1.536  -2.154  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.902   1.347   1.059  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.591   0.712   1.327  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.249   1.088  -0.800  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.757   0.391  -1.483  1.00  0.00           H  
HETATM   32  H20 UNL     1       3.729   2.089  -0.907  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0038783
     RDKit          3D
(Z)-1-(1-Ethoxyethoxy)-3-hexene
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2741    0.4456    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0250   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.0952   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.4697   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.3549   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.6245    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.3611    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.9034   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -1.8907   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.6579    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6483    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    1.0692   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.5714    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    0.9933    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -0.6208    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.9903    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    1.1811   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.8758   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.4601    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    0.1227   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.3368   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.0844    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    0.3806    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.0696   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -2.9119   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.9913   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.5358   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.3473    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.7121    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.0878   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.3908   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.0891   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 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
(3Z)-1-(1-Ethoxyethoxy)-3-hexene	HMDB
(e)-1-(1-Ethoxyethoxy)-3-hexene	HMDB
(e)-1-(1-Ethoxyethoxy)hex-3-ene	HMDB
(Z)-1-(1-Ethoxyethoxy)hex-3-ene	HMDB
(Z)-1-Ethoxy-1-(3-hexenyloxy)ethane	HMDB
1-(1-Ethoxyethoxy)-(3E)-3-hexene	HMDB
1-(1-Ethoxyethoxy)-(3Z)-3-hexene	HMDB
1-(1-Ethoxyethoxy)-(e)-3-hexene	HMDB
1-(1-Ethoxyethoxy)-(Z)-3-hexene	HMDB
1-Ethoxy-1-(3-hexenyloxy)-(Z)-ethane	HMDB
3,5-Dioxa-4-methyl-8-cis-undecene	HMDB
3,5-Dioxa-4-methyl-8-trans-undecene	HMDB
3,5-Dioxa-4-methyl-8-undecene (Z)	HMDB
Acetaldehyde ethyl cis-3-hexenyl acetal	HMDB
Acetaldehyde ethyl cis-3-hexenylacetal	HMDB
Acetaldehyde ethyl trans-3-hexenyl acetal	HMDB
Acetaldehyde, ethyl cis-3-hexenyl acetal	HMDB
cis-3-Hexenyl ethyl acetal	HMDB
Ethyl (Z)-3-hexenyl acetal	HMDB
Ethyl 3-hexenyl acetal(Z)-acetaldehyde	HMDB
Ethyl cis-3-hexenyl acetal	HMDB
Ethyl cis-3-hexenyl acetal acetaldehyde	HMDB
Ethyl-(cis-3-hexene)yl acetal	HMDB
Leaf acetal	HMDB
Leaf alcohol (ethyl) acetal	HMDB
Leaf alcohol acetal	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane

Traditional Name

1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane

CAS Registry Number

28069-74-1

SMILES

CCOC(C)OCC\C=C\CC

InChI Identifier

InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

InChI Key

PAEBAEDUARAOSG-VOTSOKGWSA-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

Membrane (HMDB: HMDB0038783)
Cell membrane (HMDB: HMDB0038783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038783)

Source

Exogenous

Exogenous (HMDB: HMDB0038783)

Food

Food (HMDB: HMDB0038783)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038783)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038783)

Biological role

Nutrient (HMDB: HMDB0038783)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	195.00 to 196.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	179.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.638 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.63	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	52.65 m³·mol⁻¹	ChemAxon
Polarizability	21.39 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]+	144.051	31661259
DarkChem	[M-H]-	139.93	31661259
DeepCCS	[M+H]+	143.339	30932474
DeepCCS	[M-H]-	140.282	30932474
DeepCCS	[M-2H]-	177.272	30932474
DeepCCS	[M+Na]+	152.585	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	149.8	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. Predicted by Afia on May 17, 2022.	6.62 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0201 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2260.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	536.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	364.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	702.1 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	662.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1514.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	508.2 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	1404.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	514.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-1-(1-Ethoxyethoxy)-3-hexene	CCOC(C)OCC\C=C\CC	1271.9	Standard polar	33892256
(Z)-1-(1-Ethoxyethoxy)-3-hexene	CCOC(C)OCC\C=C\CC	1106.7	Standard non polar	33892256
(Z)-1-(1-Ethoxyethoxy)-3-hexene	CCOC(C)OCC\C=C\CC	1115.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene EI-B (Non-derivatized)	splash10-00dj-9000000000-6cf806fbe71972cdc865	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene EI-B (Non-derivatized)	splash10-00dj-9000000000-6cf806fbe71972cdc865	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xs-9100000000-3bd3dda164b33d4e6d76	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-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 - (Z)-1-(1-Ethoxyethoxy)-3-hexene 10V, Positive-QTOF	splash10-00di-4900000000-343e87cca85686faaed2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 20V, Positive-QTOF	splash10-001i-9200000000-416ce3cf8af880173eaa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 40V, Positive-QTOF	splash10-000w-9000000000-83bfe80a50c6ee53cb8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 10V, Negative-QTOF	splash10-00di-5900000000-7295b9e8c7edf2015710	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 20V, Negative-QTOF	splash10-0079-9200000000-2642ed16dcfda6bb3359	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 40V, Negative-QTOF	splash10-01vp-9000000000-936c675c6a836af44550	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 10V, Positive-QTOF	splash10-0089-9000000000-acf76ab30d4196988931	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 20V, Positive-QTOF	splash10-053r-9000000000-2edba6122ece5a356851	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 40V, Positive-QTOF	splash10-0a4j-9000000000-ccd1c72a63d56cea4eb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 10V, Negative-QTOF	splash10-0002-9300000000-b57ea87f9b1e163d59df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 20V, Negative-QTOF	splash10-0006-9000000000-1a2fd0a771c00367abe5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-(1-Ethoxyethoxy)-3-hexene 40V, Negative-QTOF	splash10-0005-9000000000-f96080cf981cf85ee8ef	2021-09-23	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

FDB018202

KNApSAcK ID

Not Available

Chemspider ID

4576467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463962

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007551

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 (Z)-1-(1-Ethoxyethoxy)-3-hexene (HMDB0038783)

MOL for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

3D MOL for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

3D SDF for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

3D-SDF for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

PDB for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

3D PDB for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

SMILES for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

INCHI for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

Structure for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

3D Structure for HMDB0038783 ((Z)-1-(1-Ethoxyethoxy)-3-hexene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra