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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:26 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032550

Secondary Accession Numbers

HMDB32550

Metabolite Identification

Common Name

Valeraldehyde dibutyl acetal

Description

Valeraldehyde dibutyl acetal 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. Valeraldehyde dibutyl acetal is a sweet and nutty tasting compound. Based on a literature review very few articles have been published on Valeraldehyde dibutyl acetal.

Structure

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

HMDB0032550
     RDKit          3D
Valeraldehyde dibutyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7842   -2.1185    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.7830    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.5397   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.1143   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.1558    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.5424   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.9332    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    2.9278   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    4.2927    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    4.6543   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.3272    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.0115   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -1.9141    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -2.7184   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -3.5706    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2133    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -1.9529    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -1.5517    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -2.6527   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -1.6102    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.2669    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -0.7679   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.8328   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.8407   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    0.5353   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.8802    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    2.2632    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    2.6237    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.9978   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    5.0802    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    4.1585    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    5.7692    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    4.1765    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    4.3274   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.3519   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.6571   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.5732    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.2423    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.1139   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -3.4455   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -4.1092    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3218   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.9161    0.9948 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END


  Mrv0541 05061306332D          

 15 14  0  0  0  0            999 V2000
    7.5868   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    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  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032550

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(CCCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
LDJYPEMHNQONGS-UHFFFAOYSA-N

> <FORMULA>
C13H28O2

> <MOLECULAR_WEIGHT>
216.3602

> <EXACT_MASS>
216.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.407404528413508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dibutoxypentane

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.59101624

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0158985863096905

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.12580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dibutoxypentane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032550
     RDKit          3D
Valeraldehyde dibutyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7842   -2.1185    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.7830    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.5397   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.1143   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.1558    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.5424   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.9332    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    2.9278   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    4.2927    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    4.6543   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.3272    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.0115   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -1.9141    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -2.7184   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -3.5706    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2133    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -1.9529    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -1.5517    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -2.6527   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -1.6102    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.2669    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -0.7679   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.8328   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.8407   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    0.5353   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.8802    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    2.2632    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    2.6237    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.9978   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    5.0802    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    4.1585    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    5.7692    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    4.1765    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    4.3274   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.3519   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.6571   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.5732    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.2423    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.1139   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -3.4455   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -4.1092    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3218   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.9161    0.9948 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  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      14.162  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.828  -6.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.828  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.161  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   14   15                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0032550
HETATM    1  C1  UNL     1       4.784  -2.118   0.642  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.339  -1.783   0.331  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.334  -0.540  -0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.930  -0.114  -0.892  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.182   0.156   0.252  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.100   0.542  -0.141  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.365   1.933   0.380  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.647   2.928  -0.174  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.291   4.293   0.412  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.101   4.654  -0.005  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.989  -0.327   0.477  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.793  -1.011  -0.421  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.700  -1.914   0.417  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.631  -2.718  -0.455  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.479  -3.571   0.467  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.983  -3.213   0.467  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.034  -1.953   1.712  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.500  -1.552   0.030  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.901  -2.653  -0.222  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.792  -1.610   1.292  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.837   0.267   0.020  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.891  -0.768  -1.452  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.011   0.833  -1.462  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.437  -0.841  -1.555  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.191   0.535  -1.241  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.292   1.880   1.486  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.393   2.263   0.129  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.662   2.624   0.096  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.537   2.998  -1.257  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.985   5.080   0.093  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.324   4.158   1.517  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.191   5.769   0.079  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.888   4.177   0.634  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.259   4.327  -1.052  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.370  -0.352  -1.078  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.132  -1.657  -1.045  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.015  -2.573   0.986  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.243  -1.242   1.113  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.252  -2.114  -1.109  1.00  0.00           H  
HETATM   40  H25 UNL     1      -2.974  -3.445  -1.016  1.00  0.00           H  
HETATM   41  H26 UNL     1      -3.802  -4.109   1.179  1.00  0.00           H  
HETATM   42  H27 UNL     1      -5.063  -4.322  -0.108  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.177  -2.916   0.995  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7   11   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   32   33   34
CONECT   11   12
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   41   42   43
END

HMDB0032550
     RDKit          3D
Valeraldehyde dibutyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7842   -2.1185    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.7830    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.5397   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.1143   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.1558    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.5424   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.9332    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    2.9278   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    4.2927    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    4.6543   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.3272    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.0115   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -1.9141    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -2.7184   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -3.5706    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2133    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -1.9529    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -1.5517    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -2.6527   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -1.6102    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.2669    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -0.7679   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.8328   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.8407   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    0.5353   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.8802    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    2.2632    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    2.6237    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.9978   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    5.0802    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    4.1585    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    5.7692    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    4.1765    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    4.3274   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.3519   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.6571   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.5732    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.2423    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -2.1139   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -3.4455   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -4.1092    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3218   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.9161    0.9948 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₈O₂

Average Molecular Weight

216.3602

Monoisotopic Molecular Weight

216.20893014

IUPAC Name

1,1-dibutoxypentane

Traditional Name

1,1-dibutoxypentane

CAS Registry Number

13112-65-7

SMILES

CCCCOC(CCCC)OCCCC

InChI Identifier

InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3

InChI Key

LDJYPEMHNQONGS-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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Nutty

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032550)

Exogenous

Food

Food (HMDB: HMDB0032550)

Exogenous (HMDB: HMDB0032550)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032550)

Role

Biological role

Energy source (HMDB: HMDB0032550)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032550)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	251.00 to 252.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.864 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.59	ChemAxon
logS	-4.4	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	11	ChemAxon
Refractivity	65.13 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.691	31661259
DarkChem	[M-H]-	150.67	31661259
DeepCCS	[M+H]+	158.447	30932474
DeepCCS	[M-H]-	154.448	30932474
DeepCCS	[M-2H]-	192.202	30932474
DeepCCS	[M+Na]+	167.864	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	160.1	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.	8.77 minutes	32390414
Predicted by Siyang on May 30, 2022	22.1271 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2802.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	740.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	274.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	459.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1018.1 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	964.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1988.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	607.6 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	1900.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	661.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	657.2 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valeraldehyde dibutyl acetal	CCCCOC(CCCC)OCCCC	1515.2	Standard polar	33892256
Valeraldehyde dibutyl acetal	CCCCOC(CCCC)OCCCC	1358.2	Standard non polar	33892256
Valeraldehyde dibutyl acetal	CCCCOC(CCCC)OCCCC	1352.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Valeraldehyde dibutyl acetal EI-B (Non-derivatized)	splash10-0a4l-9200000000-ff04dd88736c97af0a14	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Valeraldehyde dibutyl acetal EI-B (Non-derivatized)	splash10-0a4l-9200000000-ff04dd88736c97af0a14	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde dibutyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6900000000-e7205f7d3cd070bb1a1e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde dibutyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde dibutyl 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 - Valeraldehyde dibutyl acetal 10V, Positive-QTOF	splash10-014i-2190000000-20bb7a8e767b65de2e57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 20V, Positive-QTOF	splash10-054o-9310000000-ec0009159e5342627e6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 40V, Positive-QTOF	splash10-0a4l-9100000000-46bd5e98d2216f8a7f63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 10V, Negative-QTOF	splash10-014i-1390000000-867a4b35f84ca3c86740	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 20V, Negative-QTOF	splash10-0aor-7920000000-e1855d0262aabdf0e53c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 40V, Negative-QTOF	splash10-0kg9-9500000000-67cc4472b82af36ef24b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 10V, Positive-QTOF	splash10-00ku-9410000000-421e92a38fe376ea1801	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 20V, Positive-QTOF	splash10-05g0-9200000000-ed0304ba721da26fd976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 40V, Positive-QTOF	splash10-0avl-9200000000-bc76ce1046e725f57d53	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 10V, Negative-QTOF	splash10-014i-3490000000-e6d800a95c4ebe8c3386	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 20V, Negative-QTOF	splash10-00ku-9830000000-85c6a9f4f1fb5c1b918b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde dibutyl acetal 40V, Negative-QTOF	splash10-0udr-5900000000-49512db09f22fd18cd82	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010440

KNApSAcK ID

Not Available

Chemspider ID

13621494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22011445

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1594031

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 Valeraldehyde dibutyl acetal (HMDB0032550)

MOL for HMDB0032550 (Valeraldehyde dibutyl acetal)

3D MOL for HMDB0032550 (Valeraldehyde dibutyl acetal)

3D SDF for HMDB0032550 (Valeraldehyde dibutyl acetal)

3D-SDF for HMDB0032550 (Valeraldehyde dibutyl acetal)

PDB for HMDB0032550 (Valeraldehyde dibutyl acetal)

3D PDB for HMDB0032550 (Valeraldehyde dibutyl acetal)

SMILES for HMDB0032550 (Valeraldehyde dibutyl acetal)

INCHI for HMDB0032550 (Valeraldehyde dibutyl acetal)

Structure for HMDB0032550 (Valeraldehyde dibutyl acetal)

3D Structure for HMDB0032550 (Valeraldehyde dibutyl acetal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra