Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:09 UTC

Update Date

2023-02-21 17:21:41 UTC

HMDB ID

HMDB0032153

Secondary Accession Numbers

HMDB32153

Metabolite Identification

Common Name

Acetaldehyde diisoamyl acetal

Description

Acetaldehyde diisoamyl acetal, also known as 1,1-bis(isopentyloxy)-ethane or 1,1-di-3-methylbutoxyethane, 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. Based on a literature review very few articles have been published on Acetaldehyde diisoamyl acetal.

Structure

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

HMDB0032153
     RDKit          3D
Acetaldehyde diisoamyl acetal
 40 39  0  0  0  0  0  0  0  0999 V2000
    4.8354    0.3828    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.6365    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.6034   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.6675    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.3448   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4710   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.1861   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.4563   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.8861   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.1185   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.1369    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.6480    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4282   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.1977    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3233    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.0039    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.3835    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1265    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.2078   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.3106    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.0500   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3722    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.0956   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0422    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.4398   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.1017   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.1167   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9158   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5487   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.5545   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.8332    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.6608    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.6395    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.3894    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8175   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.1512   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.0596    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.7874    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.4710    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8884    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

HMDB0032153
     RDKit          3D
Acetaldehyde diisoamyl acetal
 40 39  0  0  0  0  0  0  0  0999 V2000
    4.8354    0.3828    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.6365    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.6034   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.6675    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.3448   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4710   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.1861   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.4563   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.8861   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.1185   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.1369    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.6480    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4282   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.1977    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3233    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.0039    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.3835    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1265    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.2078   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.3106    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.0500   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3722    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.0956   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0422    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.4398   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.1017   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.1167   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9158   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5487   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.5545   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.8332    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.6608    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.6395    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.3894    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8175   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.1512   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.0596    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.7874    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.4710    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8884    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.860 -16.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.194 -15.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.527 -16.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.861 -15.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.195 -16.060   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.528 -15.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.862 -16.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.194 -13.750   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.528 -13.750   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.862 -12.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862 -11.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.196 -10.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196  -9.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529 -11.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0032153
HETATM    1  C1  UNL     1       4.835   0.383   1.786  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.504   0.636   1.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.759   1.603  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909  -0.668   0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.568  -0.345  -0.082  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.968  -1.471  -0.583  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.221  -1.186  -1.197  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.140  -1.456  -2.708  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.289  -1.886  -0.714  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.332  -1.118  -0.315  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.084  -0.137   0.776  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.331   0.648   1.145  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.866   1.428  -0.021  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.402  -0.198   1.746  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.412   1.323   1.732  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.722  -0.004   2.817  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.362  -0.384   1.162  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.817   1.127   1.819  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.879   2.208  -0.275  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.551   2.311   0.346  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.104   1.050  -0.922  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.804  -1.372   1.414  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.631  -1.096  -0.139  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.932   0.042   0.769  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.773   0.440  -0.833  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.421  -0.102  -1.131  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.830  -1.117  -3.122  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.937  -0.916  -3.254  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.234  -2.549  -2.912  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.820  -0.555  -1.156  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.148  -1.833   0.012  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.693  -0.661   1.669  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.333   0.639   0.505  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.007   1.389   1.913  1.00  0.00           H  
HETATM   35  H21 UNL     1      -4.292   0.817  -0.822  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.100   2.151  -0.391  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.702   2.060   0.373  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.959  -0.787   0.991  1.00  0.00           H  
HETATM   39  H25 UNL     1      -5.101   0.471   2.291  1.00  0.00           H  
HETATM   40  H26 UNL     1      -3.948  -0.888   2.507  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35   36   37
CONECT   14   38   39   40
END

HMDB0032153
     RDKit          3D
Acetaldehyde diisoamyl acetal
 40 39  0  0  0  0  0  0  0  0999 V2000
    4.8354    0.3828    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.6365    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.6034   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.6675    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.3448   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4710   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.1861   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.4563   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.8861   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.1185   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.1369    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.6480    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4282   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.1977    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3233    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.0039    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.3835    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1265    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.2078   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.3106    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.0500   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3722    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.0956   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0422    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.4398   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.1017   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.1167   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9158   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5487   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.5545   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.8332    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.6608    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.6395    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.3894    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8175   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.1512   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.0596    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.7874    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.4710    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8884    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Bis(isopentyloxy)-ethane	HMDB
1,1-Bis(isopentyloxy)ethane	HMDB
1,1-Di-3-methylbutoxyethane	HMDB
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]-butane	HMDB
Acetaldehyde, diisopentyl acetal (6ci,7ci,8ci)	HMDB
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9ci)	HMDB

Chemical Formula

C₁₂H₂₆O₂

Average Molecular Weight

202.3336

Monoisotopic Molecular Weight

202.193280076

IUPAC Name

3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

Traditional Name

3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

CAS Registry Number

13002-09-0

SMILES

CC(C)CCOC(C)OCCC(C)C

InChI Identifier

InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

InChI Key

LXKCTPBHCJDSKC-UHFFFAOYSA-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: HMDB0032153)
Cell membrane (HMDB: HMDB0032153)

Source

Endogenous

Endogenous (HMDB: HMDB0032153)

Exogenous

Food

Food (HMDB: HMDB0032153)

Exogenous (HMDB: HMDB0032153)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	210.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.19 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.767 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.64	ChemAxon
logS	-3.5	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	8	ChemAxon
Refractivity	60.55 m³·mol⁻¹	ChemAxon
Polarizability	25.99 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]+	149.708	31661259
DarkChem	[M-H]-	145.579	31661259
DeepCCS	[M+H]+	155.411	30932474
DeepCCS	[M-H]-	152.702	30932474
DeepCCS	[M-2H]-	188.61	30932474
DeepCCS	[M+Na]+	164.026	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	157.1	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.	6.99 minutes	32390414
Predicted by Siyang on May 30, 2022	20.1597 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2597.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	693.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	249.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	418.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	912.2 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	889.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1619.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.6 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	1722.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	443.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	578.0 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetaldehyde diisoamyl acetal	CC(C)CCOC(C)OCCC(C)C	1297.9	Standard polar	33892256
Acetaldehyde diisoamyl acetal	CC(C)CCOC(C)OCCC(C)C	1210.0	Standard non polar	33892256
Acetaldehyde diisoamyl acetal	CC(C)CCOC(C)OCCC(C)C	1182.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde diisoamyl acetal EI-B (Non-derivatized)	splash10-00dl-9200000000-e100a89de7c676554608	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde diisoamyl acetal EI-B (Non-derivatized)	splash10-00dl-9200000000-e100a89de7c676554608	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-9700000000-6c30f1b66283cfa66e2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal 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 - Acetaldehyde diisoamyl acetal 10V, Positive-QTOF	splash10-0udi-4290000000-fceb3a6cad1d65951515	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Positive-QTOF	splash10-00di-9110000000-f70d54e12befe104c3c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Positive-QTOF	splash10-05fr-9000000000-f010381821fd267cd51c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Negative-QTOF	splash10-0udi-3490000000-a2c24dae87cee9c26b99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Negative-QTOF	splash10-0kai-8930000000-82f69b7652f70b50a6c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Negative-QTOF	splash10-0bt9-9100000000-3ea51290c8973fb8a7c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Negative-QTOF	splash10-0udi-6690000000-3924883010a4e96a28bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Negative-QTOF	splash10-0006-9100000000-9975cf82f25916b19ff8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Negative-QTOF	splash10-03di-9000000000-8a324eeed428ad2399ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Positive-QTOF	splash10-00di-9320000000-12cba418efce841a8f65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Positive-QTOF	splash10-00di-9200000000-f56ba0c7b16a6df192ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Positive-QTOF	splash10-0596-9000000000-c9d7d977234078d4f3f4	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]+)	2023-02-04	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

FDB008882

KNApSAcK ID

Not Available

Chemspider ID

74912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1408161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Acetaldehyde diisoamyl acetal (HMDB0032153)

MOL for HMDB0032153 (Acetaldehyde diisoamyl acetal)

3D MOL for HMDB0032153 (Acetaldehyde diisoamyl acetal)

3D SDF for HMDB0032153 (Acetaldehyde diisoamyl acetal)

3D-SDF for HMDB0032153 (Acetaldehyde diisoamyl acetal)

PDB for HMDB0032153 (Acetaldehyde diisoamyl acetal)

3D PDB for HMDB0032153 (Acetaldehyde diisoamyl acetal)

SMILES for HMDB0032153 (Acetaldehyde diisoamyl acetal)

INCHI for HMDB0032153 (Acetaldehyde diisoamyl acetal)

Structure for HMDB0032153 (Acetaldehyde diisoamyl acetal)

3D Structure for HMDB0032153 (Acetaldehyde diisoamyl acetal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra