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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:09 UTC

Update Date

2023-02-21 17:28:53 UTC

HMDB ID

HMDB0041610

Secondary Accession Numbers

HMDB41610

Metabolite Identification

Common Name

(2,2-Diethoxyethyl)benzene

Description

(2,2-Diethoxyethyl)benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene (2,2-Diethoxyethyl)benzene is a sweet, almond, and bluebell tasting compound. Based on a literature review very few articles have been published on (2,2-Diethoxyethyl)benzene.

Structure

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

HMDB0041610
     RDKit          3D
(2,2-Diethoxyethyl)benzene
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -2.0163    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -1.1910    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.5417    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.1903   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.3963   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.3877   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.6678   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.7040    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.3817    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.4561    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.4602    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.5357   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3763   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.1911   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -3.0216    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -2.1065    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.5912    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.5453    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.8655   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.0554   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.2424   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4153   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.5217   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    1.5392    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.3529    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.3014    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -2.3184    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    3.4228   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.3731   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.5031   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    3.1776   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.8486    0.2753 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HMDB0041610
     RDKit          3D
(2,2-Diethoxyethyl)benzene
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -2.0163    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -1.1910    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.5417    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.1903   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.3963   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.3877   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.6678   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.7040    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.3817    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.4561    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.4602    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.5357   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3763   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.1911   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -3.0216    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -2.1065    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.5912    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.5453    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.8655   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.0554   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.2424   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4153   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.5217   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    1.5392    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.3529    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.3014    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -2.3184    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    3.4228   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.3731   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.5031   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    3.1776   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.8486    0.2753 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       3.795   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.725   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.955   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.035   8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265  10.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.725  10.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.725   7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   8.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645   7.494   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.105   7.494   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.415   6.160   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10   11   12                                                       
CONECT   11    8    9   10                                                  
CONECT   12   10   13   14                                                  
CONECT   13    3   12                                                       
CONECT   14    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041610
HETATM    1  C1  UNL     1      -2.492  -2.016   1.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.111  -1.191   0.353  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.898  -0.542   0.530  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.606   0.190  -0.609  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.611  -0.396  -1.298  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.809  -0.388  -0.445  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.693   0.668  -0.417  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.823   0.704   0.372  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.093  -0.382   1.187  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.237  -1.456   1.189  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.111  -1.460   0.385  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.455   1.536  -0.340  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.308   2.376  -0.993  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.761   2.191  -0.747  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.049  -3.022   1.439  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.611  -2.107   1.634  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.126  -1.591   2.511  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.962  -0.545   0.133  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.991  -1.866  -0.538  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.437   0.055  -1.328  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.831   0.242  -2.188  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.373  -1.415  -1.611  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.499   1.522  -1.045  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.516   1.539   0.390  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.977  -0.353   1.803  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.448  -2.301   1.825  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.453  -2.318   0.406  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.045   3.423  -0.671  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.089   2.373  -2.095  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.257   1.503  -1.459  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.276   3.178  -0.881  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.001   1.849   0.275  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5   12   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   27
CONECT   12   13
CONECT   13   14   28   29
CONECT   14   30   31   32
END

HMDB0041610
     RDKit          3D
(2,2-Diethoxyethyl)benzene
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.4917   -2.0163    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -1.1910    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.5417    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.1903   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.3963   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.3877   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.6678   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.7040    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.3817    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.4561    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.4602    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.5357   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3763   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.1911   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -3.0216    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -2.1065    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.5912    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.5453    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.8655   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.0554   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.2424   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4153   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.5217   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    1.5392    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.3529    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.3014    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -2.3184    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    3.4228   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.3731   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.5031   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    3.1776   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.8486    0.2753 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,2-Diethoxyethyl)benzene, 9ci	HMDB
1,1-Diethoxy-2-phenylethane	HMDB
Alleglal	HMDB
Di-et acetal	HMDB
Phenyl acetaldehyde diethyl acetal	HMDB
Phenylacetaldehyde	HMDB

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.274

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

(2,2-diethoxyethyl)benzene

Traditional Name

(2,2-diethoxyethyl)benzene

CAS Registry Number

6314-97-2

SMILES

CCOC(CC1=CC=CC=C1)OCC

InChI Identifier

InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChI Key

FYERTDTXGGOMGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041610)
Cell membrane (HMDB: HMDB0041610)

Source

Exogenous

Food

Food (HMDB: HMDB0041610)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041610)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041610)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	237.00 to 238.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	152.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.140 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.9	ChemAxon
logS	-3.4	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	6	ChemAxon
Refractivity	57.77 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	1	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]+	144.208	31661259
DarkChem	[M-H]-	141.759	31661259
DeepCCS	[M+H]+	145.378	30932474
DeepCCS	[M-H]-	142.726	30932474
DeepCCS	[M-2H]-	178.895	30932474
DeepCCS	[M+Na]+	154.292	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2,2-Diethoxyethyl)benzene	CCOC(CC1=CC=CC=C1)OCC	1709.9	Standard polar	33892256
(2,2-Diethoxyethyl)benzene	CCOC(CC1=CC=CC=C1)OCC	1326.5	Standard non polar	33892256
(2,2-Diethoxyethyl)benzene	CCOC(CC1=CC=CC=C1)OCC	1333.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (2,2-Diethoxyethyl)benzene EI-B (Non-derivatized)	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (2,2-Diethoxyethyl)benzene EI-B (Non-derivatized)	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,2-Diethoxyethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-5db8c95cd21283b76c42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,2-Diethoxyethyl)benzene 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 - (2,2-Diethoxyethyl)benzene 10V, Positive-QTOF	splash10-0002-2900000000-892144836b958cf11cd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 20V, Positive-QTOF	splash10-0002-9600000000-0b136db499d75c122062	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 40V, Positive-QTOF	splash10-0006-9100000000-e0e3e998cd860d8927b0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 10V, Negative-QTOF	splash10-0006-1900000000-d22a2c6587d7d5d872f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 20V, Negative-QTOF	splash10-0005-4900000000-3a1beeb11fdc707267ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 40V, Negative-QTOF	splash10-0092-9400000000-d5926c9426d4c58b63d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 10V, Positive-QTOF	splash10-006t-2900000000-4f53a54c222dc9dc1103	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 20V, Positive-QTOF	splash10-05fu-4900000000-ea981519b117ed48e9f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 40V, Positive-QTOF	splash10-0a6u-8900000000-c9e85bbde3260b78741f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 10V, Negative-QTOF	splash10-0006-7900000000-a9ccb6c455b1a5740ad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 20V, Negative-QTOF	splash10-0006-9000000000-fdc10d80851618feba38	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,2-Diethoxyethyl)benzene 40V, Negative-QTOF	splash10-0006-9000000000-6192737e79d9f095af87	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

FDB021765

KNApSAcK ID

Not Available

Chemspider ID

72775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80584

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1049021

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 (2,2-Diethoxyethyl)benzene (HMDB0041610)

MOL for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

3D MOL for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

3D SDF for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

3D-SDF for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

PDB for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

3D PDB for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

SMILES for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

INCHI for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

Structure for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

3D Structure for HMDB0041610 ((2,2-Diethoxyethyl)benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra