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Showing metabocard for Isobutyl-2-methylbutyrate (HMDB0302507)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:18:06 UTC
Update Date2021-09-23 18:18:06 UTC
HMDB IDHMDB0302507
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutyl-2-methylbutyrate
DescriptionIsobutyl-2-methylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, isobutyl-2-methylbutyrate is considered to be a fatty ester lipid molecule. Isobutyl-2-methylbutyrate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyl-2-methylbutyrate can be found in roman camomile and spearmint, which makes isobutyl-2-methylbutyrate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302507 (Isobutyl-2-methylbutyrate)


  Mrv0541 02241221502D          

 11 10  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302507 (Isobutyl-2-methylbutyrate)

HMDB0302507
     RDKit          3D
Isobutyl-2-methylbutyrate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6939    1.2281   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.8060    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.6384    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.5166    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -0.9389    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.8039   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.3222    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.6473   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.1221    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.5957    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -0.3712   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.3472   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    2.2120   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.5277   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    1.4159    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.9836    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.8578    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.5876    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.2529    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.4627   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.7366    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.4470   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.0964    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.0242    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    1.8679   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.0755    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -1.4252   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.3991    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.2981   -1.0164 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0302507 (Isobutyl-2-methylbutyrate)


  Mrv0541 02241221502D          

 11 10  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302507

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
NWZQCEQAPBRMFX-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.911104702457237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl 2-methylbutanoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.8549423079999996

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069024630188434

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.959399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302507 (Isobutyl-2-methylbutyrate)

HMDB0302507
     RDKit          3D
Isobutyl-2-methylbutyrate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6939    1.2281   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.8060    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.6384    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.5166    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -0.9389    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.8039   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.3222    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -0.6473   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.1221    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.5957    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -0.3712   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.3472   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    2.2120   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.5277   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    1.4159    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.9836    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.8578    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.5876    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.2529    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.4627   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.7366    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.4470   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.0964    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.0242    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    1.8679   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.0755    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -1.4252   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.3991    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.2981   -1.0164 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0302507 (Isobutyl-2-methylbutyrate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954  -3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0302507 (Isobutyl-2-methylbutyrate)

COMPND    HMDB0302507
HETATM    1  C1  UNL     1      -2.694   1.228  -0.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.537   0.806   0.776  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.138  -0.638   0.931  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.197  -1.517   0.308  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.840  -0.939   0.284  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.756  -1.804  -0.649  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.352  -0.322   0.632  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.552  -0.647  -0.015  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.735   0.122   0.496  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.610   1.596   0.348  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.985  -0.371  -0.177  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.705   1.347  -1.141  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.219   2.212  -0.661  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.354   0.528  -1.198  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.747   1.416   1.267  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.485   0.984   1.318  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.132  -0.858   2.023  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.057  -2.588   0.563  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.219  -1.253   0.655  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.120  -1.463  -0.807  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.717  -1.737   0.090  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.460  -0.447  -1.115  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.814  -0.096   1.600  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.653   2.024   0.377  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.220   1.868  -0.653  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.070   2.075   1.177  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.859  -1.425  -0.527  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.863  -0.399   0.525  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.309   0.298  -1.016  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0302507 (Isobutyl-2-methylbutyrate)

CCC(C)C(=O)OCC(C)C
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INCHI for HMDB0302507 (Isobutyl-2-methylbutyrate)

InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Iso-butyl-2-methylbutyric acidGenerator
Isobutyl-2-methylbutyric acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name2-methylpropyl 2-methylbutanoate
Traditional Name2-methylpropyl 2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)OCC(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChI KeyNWZQCEQAPBRMFX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.99ALOGPS
logP2.85ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.96 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.92832859911
AllCCS[M+H-H2O]+134.11232859911
AllCCS[M+Na]+142.50232859911
AllCCS[M+NH4]+141.47932859911
AllCCS[M-H]-139.73532859911
AllCCS[M+Na-2H]-141.98732859911
AllCCS[M+HCOO]-144.52132859911
DeepCCS[M+H]+142.83930932474
DeepCCS[M-H]-140.08730932474
DeepCCS[M-2H]-176.3230932474
DeepCCS[M+Na]+151.8130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.2962 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2358.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid622.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid374.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid164.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid733.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid786.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1286.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid533.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1574.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate489.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA540.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 10V, Positive-QTOFsplash10-0a4i-9600000000-5227a3b8c7f411c608802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 20V, Positive-QTOFsplash10-0a4i-9100000000-150c50aab17f343f09132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 40V, Positive-QTOFsplash10-0a4i-9000000000-fc21273024f96cdb589f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 10V, Negative-QTOFsplash10-0a4i-2900000000-56ee2417187087eee3052016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 20V, Negative-QTOFsplash10-0pb9-9800000000-b20e5d6893c44019a89d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 40V, Negative-QTOFsplash10-0a4i-9100000000-ca5118267d71ae2035ca2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 10V, Positive-QTOFsplash10-0zfr-8900000000-255939c940700985fa402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 20V, Positive-QTOFsplash10-0a4i-9000000000-b515217a4964c36e02b82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 40V, Positive-QTOFsplash10-0a4l-9000000000-c975f74df6adb8e790732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 10V, Negative-QTOFsplash10-0a4i-3900000000-20753f560729ef4743052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 20V, Negative-QTOFsplash10-0a4i-9600000000-00a97ff1b6e0624743792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl-2-methylbutyrate 40V, Negative-QTOFsplash10-0pi0-9000000000-1882de2b978f4b232fc52021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004839
KNApSAcK IDNot Available
Chemspider ID92878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102820
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available