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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:18 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041613

Secondary Accession Numbers

HMDB41613

Metabolite Identification

Common Name

Bis(1-methylethyl) hexanedioate

Description

Bis(1-methylethyl) hexanedioate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Bis(1-methylethyl) hexanedioate.

Structure

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

HMDB0041613
     RDKit          3D
Bis(1-methylethyl) hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.1930   -1.5414   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.2014    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    0.6834    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.3149    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.5692    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    0.3226    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.1190    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.0663    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.3511   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.9281   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.6596   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.6072   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.4667   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -0.2124   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.1626   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    1.1798   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -1.3471   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.9732    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -2.1970    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.3520    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    1.6074    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    0.9504   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    0.1518    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.4733    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.9368    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.4688   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.8785    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.7634    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.1237   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -1.4169   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.6851    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.2008   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -1.0304    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.2139   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -0.8372   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.7400    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.0170    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    1.7383   -0.7366 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

  Mrv1652307201900092D          

 16 15  0  0  0  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)CCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
ZDQWESQEGGJUCH-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33431905307521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-bis(propan-2-yl) hexanedioate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.3292084333333327

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.739253747286601

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
60.61200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl adipate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041613
     RDKit          3D
Bis(1-methylethyl) hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.1930   -1.5414   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.2014    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    0.6834    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.3149    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.5692    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    0.3226    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.1190    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.0663    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.3511   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.9281   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.6596   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.6072   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.4667   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -0.2124   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.1626   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    1.1798   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -1.3471   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.9732    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -2.1970    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.3520    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    1.6074    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    0.9504   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    0.1518    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.4733    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.9368    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.4688   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.8785    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.7634    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.1237   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -1.4169   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.6851    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.2008   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -1.0304    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.2139   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -0.8372   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.7400    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.0170    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    1.7383   -0.7366 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  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      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    1    2   15                                                  
CONECT   10    3    4   16                                                  
CONECT   11    7   13   15                                                  
CONECT   12    8   14   16                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15    9   11                                                       
CONECT   16   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0041613
HETATM    1  C1  UNL     1      -5.193  -1.541  -0.241  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.066  -0.201   0.512  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.189   0.683   0.008  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.811   0.315   0.190  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.876   0.569   1.166  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.185   0.323   2.364  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.537   1.119   0.783  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.723  -0.066   0.302  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.657   0.351  -0.133  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.362  -0.928  -0.586  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.738  -0.660  -1.063  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.924  -0.607  -2.308  1.00  0.00           O  
HETATM   13  O4  UNL     1       3.809  -0.467  -0.236  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.141  -0.212  -0.637  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.142  -1.163  -0.029  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.461   1.180  -0.073  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.100  -1.347  -1.328  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.158  -1.973   0.045  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.330  -2.197   0.021  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.205  -0.352   1.589  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.234   1.607   0.656  1.00  0.00           H  
HETATM   22  H6  UNL     1      -6.026   0.950  -1.062  1.00  0.00           H  
HETATM   23  H7  UNL     1      -7.136   0.152   0.127  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.072   1.473   1.727  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.569   1.937   0.074  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.317  -0.469  -0.577  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.694  -0.878   1.046  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.198   0.763   0.771  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.649   1.124  -0.901  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.758  -1.417  -1.396  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.370  -1.685   0.242  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.272  -0.201  -1.742  1.00  0.00           H  
HETATM   33  H17 UNL     1       6.153  -1.030   1.076  1.00  0.00           H  
HETATM   34  H18 UNL     1       6.008  -2.214  -0.328  1.00  0.00           H  
HETATM   35  H19 UNL     1       7.137  -0.837  -0.396  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.530   1.740   0.172  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.961   1.017   0.903  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.148   1.738  -0.737  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   16   32
CONECT   15   33   34   35
CONECT   16   36   37   38
END

HMDB0041613
     RDKit          3D
Bis(1-methylethyl) hexanedioate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.1930   -1.5414   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.2014    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    0.6834    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.3149    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.5692    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    0.3226    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.1190    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.0663    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    0.3511   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.9281   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.6596   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.6072   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.4667   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -0.2124   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.1626   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    1.1798   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -1.3471   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.9732    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -2.1970    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.3520    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    1.6074    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    0.9504   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    0.1518    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.4733    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.9368    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.4688   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.8785    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.7634    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.1237   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -1.4169   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.6851    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.2008   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533   -1.0304    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.2139   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -0.8372   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.7400    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.0170    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    1.7383   -0.7366 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(1-methylethyl) hexanedioic acid	Generator
Diisopropyl ester	HMDB
Hexanedioic acid, 9ci	HMDB
Adipic acid diisopropyl ester	MeSH

Chemical Formula

C₁₂H₂₂O₄

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.151809188

IUPAC Name

1,6-bis(propan-2-yl) hexanedioate

Traditional Name

diisopropyl adipate

CAS Registry Number

6938-94-9

SMILES

CC(C)OC(=O)CCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

ZDQWESQEGGJUCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:34711 )

Ontology

Sour

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041613)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041613)

Source

Endogenous

Endogenous (HMDB: HMDB0041613)

Animal

Animal (HMDB: HMDB0041613)

Exogenous

Food

Food (HMDB: HMDB0041613)

Exogenous (HMDB: HMDB0041613)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041613)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041613)

Lipid metabolism pathway (HMDB: HMDB0041613)

Cellular process

Cell signaling (HMDB: HMDB0041613)

Biochemical process

Lipid transport (HMDB: HMDB0041613)

Role

Biological role

Energy source (HMDB: HMDB0041613)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041613)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-1 °C	Not Available
Boiling Point	251.00 to 253.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	55.61 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.676 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.33	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	26.33 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]+	156.465	31661259
DarkChem	[M-H]-	155.067	31661259
DeepCCS	[M+H]+	156.337	30932474
DeepCCS	[M-H]-	153.979	30932474
DeepCCS	[M-2H]-	188.196	30932474
DeepCCS	[M+Na]+	163.425	30932474
AllCCS	[M+H]+	158.9	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(1-methylethyl) hexanedioate	CC(C)OC(=O)CCCCC(=O)OC(C)C	1914.7	Standard polar	33892256
Bis(1-methylethyl) hexanedioate	CC(C)OC(=O)CCCCC(=O)OC(C)C	1397.5	Standard non polar	33892256
Bis(1-methylethyl) hexanedioate	CC(C)OC(=O)CCCCC(=O)OC(C)C	1426.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-004l-8900000000-1203c50a00ac4df4e6fd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate CI-B (Non-derivatized)	splash10-0089-0970000000-609857f7f208ed31e644	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-0fb9-3900000000-0301cb1f7aa767a05574	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-004i-5900000000-94c538c8026f18458559	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-004l-8900000000-1203c50a00ac4df4e6fd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate CI-B (Non-derivatized)	splash10-0089-0970000000-609857f7f208ed31e644	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-0fb9-3900000000-0301cb1f7aa767a05574	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)	splash10-004i-5900000000-94c538c8026f18458559	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(1-methylethyl) hexanedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-674067c1a9c6b6efc93d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(1-methylethyl) hexanedioate 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 - Bis(1-methylethyl) hexanedioate 10V, Positive-QTOF	splash10-001i-3890000000-e55c81e9c8cdf9e9e498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Positive-QTOF	splash10-03e9-8910000000-ad8ddfd73e248747183c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Positive-QTOF	splash10-01ox-9100000000-087eda75e620c9a9ff58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Negative-QTOF	splash10-004i-4290000000-3feefd560b61c2d25f9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Negative-QTOF	splash10-0a4i-9220000000-ef572690a71dd027a695	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Negative-QTOF	splash10-0a4i-9000000000-1bbc69f99ccbd64fa982	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Negative-QTOF	splash10-00or-0890000000-353cdfbc3c2c7b18b83f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Negative-QTOF	splash10-0690-3920000000-03e80542f6525d74013d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Negative-QTOF	splash10-0a6r-9800000000-63eb9a9c52269287cf87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Positive-QTOF	splash10-001a-1930000000-9995a9a48463910ac50e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Positive-QTOF	splash10-0002-1900000000-e89c70214d2c1878da3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Positive-QTOF	splash10-052f-9000000000-d82fe681dcd8886de361	2021-09-23	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

FDB021768

KNApSAcK ID

Not Available

Chemspider ID

21853

KEGG Compound ID

C14523

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1299391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Bis(1-methylethyl) hexanedioate (HMDB0041613)

MOL for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

3D MOL for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

3D SDF for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

3D-SDF for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

PDB for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

3D PDB for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

SMILES for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

INCHI for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

Structure for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

3D Structure for HMDB0041613 (Bis(1-methylethyl) hexanedioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra