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Showing metabocard for 1,1-Diethoxy-2-hexene (HMDB0029760)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:27 UTC
Update Date2023-02-21 17:19:15 UTC
HMDB IDHMDB0029760
Secondary Accession Numbers
  • HMDB29760
Metabolite Identification
Common Name1,1-Diethoxy-2-hexene
Description1,1-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
Data?1676999955
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061304512D          

 12 11  0  0  0  0            999 V2000
    0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

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

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


  Mrv0541 05061304512D          

 12 11  0  0  0  0            999 V2000
    0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029760

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.251123026384608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1,1-diethoxyhex-2-ene

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.124090054333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038960860708013

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
52.32900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1,1-diethoxyhex-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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
Download

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

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

CCC\C=C\C(OCC)OCC
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INCHI for HMDB0029760 (1,1-Diethoxy-2-hexene)

InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+
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Synonyms
ValueSource
(2E)-1,1-Diethoxy-2-hexeneHMDB
(e)-1,1-Diethoxyhex-2-eneHMDB
1,1-Diethoxy-(2E)-2-hexeneHMDB
1,1-Diethoxy-(e)-2-hexeneHMDB
1,1-Diethoxy-trans-2-hexeneHMDB
2-Hexenal diethyl acetal, predominantly transHMDB
2-Hexenal diethyl acetal, transHMDB
trans-2-Hexen-1-al diethyl acetalHMDB
trans-2-Hexenal diethyl acetalHMDB
trans-2-Hexenal diethylacetalHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name(2E)-1,1-diethoxyhex-2-ene
Traditional Name(2E)-1,1-diethoxyhex-2-ene
CAS Registry Number67746-30-9
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 KeyWMQKYHTZGYIHHD-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point76.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility179.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.302 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.91ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.33 m³·mol⁻¹ChemAxon
Polarizability21.25 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]+144.72631661259
DarkChem[M-H]-140.45531661259
DeepCCS[M+H]+143.05630932474
DeepCCS[M-H]-140.22830932474
DeepCCS[M-2H]-176.84730932474
DeepCCS[M+Na]+152.15630932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1265.2Standard polar33892256
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1102.2Standard non polar33892256
1,1-Diethoxy-2-hexeneCCC\C=C\C(OCC)OCC1105.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxy-2-hexene EI-B (Non-derivatized)splash10-056r-9200000000-df0ab4050243adc6680b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9300000000-4908b9a494fe3ccdc69b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxy-2-hexene 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 - 1,1-Diethoxy-2-hexene 10V, Positive-QTOFsplash10-00di-2900000000-32a14b31e45b4fe847e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOFsplash10-0002-9300000000-0b2ab31d6fedd6fc8d5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOFsplash10-0aou-9000000000-d9dde93a405dda12cdab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOFsplash10-00di-1900000000-3d195dad4760576487c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOFsplash10-00fs-6900000000-9604b8088400148ee7d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOFsplash10-0002-9200000000-4ee03fa557cd088349f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Negative-QTOFsplash10-00fr-5900000000-ec662c1a38dfa6a546bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Negative-QTOFsplash10-0002-9000000000-894e59c0ea775dcc26e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Negative-QTOFsplash10-0002-9000000000-abad74abf0395f5265242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 10V, Positive-QTOFsplash10-001i-9200000000-395560542f91fdc2624a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 20V, Positive-QTOFsplash10-001i-9000000000-a03526f5c4fcbe0410332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-hexene 40V, Positive-QTOFsplash10-001l-9000000000-ab5f773369f3a77f0d2e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB000965
KNApSAcK IDNot Available
Chemspider ID4517218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365137
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026561
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.. .