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

2012-09-12 03:18:35 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041618

Secondary Accession Numbers

HMDB41618

Metabolite Identification

Common Name

Diisobutyl adipate

Description

Diisobutyl adipate 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 significant number of articles have been published on Diisobutyl adipate.

Structure

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

HMDB0041618
     RDKit          3D
Diisobutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -7.2283   -0.5135   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.0249   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    1.3627    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.0422   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.3943   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.2632   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.2762    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2224   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.7179    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2571    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.2570   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.1838    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    0.4898    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2306   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.5843   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.3044   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.5321    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.3054   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.2831   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.4075   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.8788    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.7237    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.3763    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    1.6418    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    2.1059   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6178   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -1.0789   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.1372   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.2374    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -1.7438    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.7645    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.9609    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.7483    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.5008   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.2466   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.5860   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.6714   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -1.3021   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.3266    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    0.3789    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -1.0003    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -0.2182    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.3718   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.1616   -1.4628 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 11 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv1652307201900092D          

 18 17  0  0  0  0            999 V2000
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041618

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)CCCCC(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

> <INCHI_KEY>
RDOFJDLLWVCMRU-UHFFFAOYSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.358

> <EXACT_MASS>
258.183109317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.342675021130066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.2710488266666657

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732267104713126

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
69.76559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DIBA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041618
     RDKit          3D
Diisobutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -7.2283   -0.5135   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.0249   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    1.3627    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.0422   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.3943   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.2632   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.2762    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2224   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.7179    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2571    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.2570   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.1838    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    0.4898    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2306   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.5843   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.3044   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.5321    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.3054   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.2831   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.4075   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.8788    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.7237    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.3763    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    1.6418    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    2.1059   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6178   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -1.0789   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.1372   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.2374    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -1.7438    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.7645    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.9609    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.7483    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.5008   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.2466   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.5860   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.6714   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -1.3021   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.3266    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    0.3789    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -1.0003    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -0.2182    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.3718   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.1616   -1.4628 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 11 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  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      13.901  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.567  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.233  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.567  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.566   0.976   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.899  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   11   17                                                       
CONECT   10   12   18                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    4   10                                                  
CONECT   13    7   15   17                                                  
CONECT   14    8   16   18                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17    9   13                                                       
CONECT   18   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0041618
HETATM    1  C1  UNL     1      -7.228  -0.513  -0.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.819  -0.025  -0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.918   1.363   0.400  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.968  -0.042  -1.423  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.661   0.394  -1.176  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.836  -0.263  -0.309  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.228  -1.276   0.285  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.426   0.222  -0.049  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.799  -0.718   0.944  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.603  -0.257   1.238  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.404  -0.257  -0.022  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.819   0.184   0.221  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.184   0.490   1.360  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.660   0.231  -0.837  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.991   0.584  -0.868  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.952  -0.304  -0.189  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.812  -0.532   1.270  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.359   0.305  -0.389  1.00  0.00           C  
HETATM   19  H1  UNL     1      -7.176  -1.283  -1.345  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.771   0.407  -0.879  1.00  0.00           H  
HETATM   21  H3  UNL     1      -7.675  -0.879   0.392  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.432  -0.724   0.555  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.808   1.376   1.081  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.999   1.642   0.932  1.00  0.00           H  
HETATM   25  H7  UNL     1      -6.127   2.106  -0.406  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.399   0.618  -2.212  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.901  -1.079  -1.836  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.934   0.137  -1.040  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.438   1.237   0.349  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.752  -1.744   0.479  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.398  -0.764   1.877  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.045  -0.961   1.986  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.546   0.748   1.718  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.009   0.501  -0.747  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.374  -1.247  -0.477  1.00  0.00           H  
HETATM   36  H18 UNL     1       5.288   0.586  -1.970  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.145   1.671  -0.584  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.923  -1.302  -0.704  1.00  0.00           H  
HETATM   39  H21 UNL     1       5.097  -1.327   1.571  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.774   0.379   1.884  1.00  0.00           H  
HETATM   41  H23 UNL     1       6.821  -1.000   1.586  1.00  0.00           H  
HETATM   42  H24 UNL     1       8.054  -0.218   0.272  1.00  0.00           H  
HETATM   43  H25 UNL     1       7.247   1.372  -0.114  1.00  0.00           H  
HETATM   44  H26 UNL     1       7.584   0.162  -1.463  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   17   18   38
CONECT   17   39   40   41
CONECT   18   42   43   44
END

HMDB0041618
     RDKit          3D
Diisobutyl adipate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -7.2283   -0.5135   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.0249   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    1.3627    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.0422   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.3943   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.2632   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.2762    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2224   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.7179    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2571    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.2570   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.1838    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    0.4898    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2306   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.5843   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.3044   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.5321    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.3054   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.2831   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.4075   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.8788    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.7237    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.3763    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    1.6418    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    2.1059   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.6178   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -1.0789   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.1372   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.2374    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -1.7438    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.7645    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.9609    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.7483    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.5008   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.2466   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.5860   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.6714   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -1.3021   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.3266    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    0.3789    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -1.0003    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -0.2182    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.3718   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.1616   -1.4628 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 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
 11 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diisobutyl adipic acid	Generator
Bis(2-methylpropyl) ester	HMDB
Bis(2-methylpropyl) hexanedioate	HMDB
Hexanedioic acid, 9ci	HMDB
DIBA	MeSH
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-10,11-dihydrobenzo(b,e)(1,4)diazepine-11-one	MeSH

Chemical Formula

C₁₄H₂₆O₄

Average Molecular Weight

258.358

Monoisotopic Molecular Weight

258.183109317

IUPAC Name

1,6-bis(2-methylpropyl) hexanedioate

Traditional Name

DIBA

CAS Registry Number

141-04-8

SMILES

CC(C)COC(=O)CCCCC(=O)OCC(C)C

InChI Identifier

InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

InChI Key

RDOFJDLLWVCMRU-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:34708 )

Ontology

Cytoplasm (HMDB: HMDB0041618)
Cell membrane (HMDB: HMDB0041618)

Biofluid or Excreta

Urine (HMDB: HMDB0041618)

Cellular substructure

Extracellular (HMDB: HMDB0041618)
Membrane (HMDB: HMDB0041618)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041618)

Source

Endogenous

Endogenous (HMDB: HMDB0041618)

Animal

Animal (HMDB: HMDB0041618)

Exogenous

Food

Food (HMDB: HMDB0041618)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041618)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041618)

Cellular process

Cell signaling (HMDB: HMDB0041618)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041618)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041618)

Nutrient

Nutrient (HMDB: HMDB0041618)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041618)

Emulsifier (HMDB: HMDB0041618)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-20.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	279.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.65 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.695 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.27	ChemAxon
logS	-3.6	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	11	ChemAxon
Refractivity	69.77 m³·mol⁻¹	ChemAxon
Polarizability	30.34 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]+	164.094	31661259
DarkChem	[M-H]-	162.19	31661259
DeepCCS	[M+H]+	161.824	30932474
DeepCCS	[M-H]-	159.466	30932474
DeepCCS	[M-2H]-	192.837	30932474
DeepCCS	[M+Na]+	167.937	30932474
AllCCS	[M+H]+	165.8	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisobutyl adipate	CC(C)COC(=O)CCCCC(=O)OCC(C)C	2155.4	Standard polar	33892256
Diisobutyl adipate	CC(C)COC(=O)CCCCC(=O)OCC(C)C	1549.3	Standard non polar	33892256
Diisobutyl adipate	CC(C)COC(=O)CCCCC(=O)OCC(C)C	1691.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diisobutyl adipate EI-B (Non-derivatized)	splash10-0a6r-7910000000-aa974e196ed237172f4b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diisobutyl adipate EI-B (Non-derivatized)	splash10-0a6r-7910000000-aa974e196ed237172f4b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisobutyl adipate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9710000000-0c5977ab0aedbfb0ccac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisobutyl adipate 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 - Diisobutyl adipate 10V, Positive-QTOF	splash10-0a4i-9480000000-adac051a6138e3ce5acc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 20V, Positive-QTOF	splash10-0a4i-9200000000-ec4cf3a0617883400f8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 40V, Positive-QTOF	splash10-0a4i-9000000000-08d789b862d17b90cd9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 10V, Negative-QTOF	splash10-0a4i-2590000000-6f9c7d4bd50982bf0b55	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 20V, Negative-QTOF	splash10-0ac0-6950000000-5978cde4d0d5d96543bc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 40V, Negative-QTOF	splash10-074i-9600000000-7f13df36013783509680	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 10V, Positive-QTOF	splash10-0a4i-1390000000-f47ea8c7552d2e63e059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 20V, Positive-QTOF	splash10-0002-5910000000-eb0e45194626974f3253	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 40V, Positive-QTOF	splash10-0a4i-9000000000-23e2d83147ae9ee37a13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 10V, Negative-QTOF	splash10-0a4i-0190000000-42fbd1b58fa73ba3d77c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 20V, Negative-QTOF	splash10-06si-0920000000-a8dddad6533571a44209	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisobutyl adipate 40V, Negative-QTOF	splash10-004i-1900000000-c94b4c0ebd030934c7bc	2021-09-24	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

FDB021779

KNApSAcK ID

Not Available

Chemspider ID

8499

KEGG Compound ID

C14260

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8831

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018661

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 Diisobutyl adipate (HMDB0041618)

MOL for HMDB0041618 (Diisobutyl adipate)

3D MOL for HMDB0041618 (Diisobutyl adipate)

3D SDF for HMDB0041618 (Diisobutyl adipate)

3D-SDF for HMDB0041618 (Diisobutyl adipate)

PDB for HMDB0041618 (Diisobutyl adipate)

3D PDB for HMDB0041618 (Diisobutyl adipate)

SMILES for HMDB0041618 (Diisobutyl adipate)

INCHI for HMDB0041618 (Diisobutyl adipate)

Structure for HMDB0041618 (Diisobutyl adipate)

3D Structure for HMDB0041618 (Diisobutyl adipate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra