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Showing metabocard for 2-Methylbutyl 2-methylbutanoate (HMDB0039218)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:04 UTC
Update Date2022-03-07 02:56:07 UTC
HMDB IDHMDB0039218
Secondary Accession Numbers
  • HMDB39218
Metabolite Identification
Common Name2-Methylbutyl 2-methylbutanoate
Description2-Methylbutyl 2-methylbutanoate 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 2-Methylbutyl 2-methylbutanoate.
Structure
Data?1563863334
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)


  Mrv0541 05061310562D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

HMDB0039218
     RDKit          3D
2-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0006    1.2226    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.1526    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.2008    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -2.2416   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1730   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.1806   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.1412   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.5068   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1928   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.2566   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.0208    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.2593    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8508    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.7530    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0236    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0988    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.4291   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.4685    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9660   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2581    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -3.2326   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.9293   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1651   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.2157   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.9100   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7614   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.2653   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.0974    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.8695    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.4393    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.1646    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.0755    1.3210 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
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3D SDF for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)


  Mrv0541 05061310562D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039218

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)COC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
PVYFCGRBIREQLL-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.953045344085982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl 2-methylbutanoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2995109729999994

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069044637759097

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.56040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

HMDB0039218
     RDKit          3D
2-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0006    1.2226    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.1526    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.2008    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -2.2416   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1730   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.1806   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.1412   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.5068   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1928   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.2566   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.0208    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.2593    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8508    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.7530    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0236    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0988    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.4291   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.4685    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9660   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2581    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -3.2326   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.9293   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1651   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.2157   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.9100   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7614   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.2653   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.0974    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.8695    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.4393    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.1646    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.0755    1.3210 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
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PDB for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    8                                                       
CONECT    6    2    9                                                       
CONECT    7    8   12                                                       
CONECT    8    3    5    7                                                  
CONECT    9    4    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

COMPND    HMDB0039218
HETATM    1  C1  UNL     1      -2.001   1.223   0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.931   0.153   0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.229  -1.201   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.207  -2.242  -0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.077  -1.173  -0.676  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.181  -0.181  -0.266  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.998   0.141  -0.919  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.280  -0.507  -1.953  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.922   1.193  -0.462  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.090   1.257  -1.417  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.362   1.021   0.966  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.075  -0.259   1.230  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.238   0.851   1.545  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.465   1.753   0.008  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.618   2.024   1.326  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.868   0.099   0.890  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.208   0.429  -0.720  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.909  -1.468   1.323  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.517  -1.966  -1.204  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.122  -2.258   0.444  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.738  -3.233  -0.118  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.546  -0.929  -1.674  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.640  -2.165  -0.780  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.444   2.216  -0.511  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.897   1.910  -1.033  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.711   1.761  -2.345  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.446   0.265  -1.724  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.490   1.097   1.641  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.028   1.870   1.219  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.803  -0.439   0.412  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.612  -0.165   2.201  1.00  0.00           H  
HETATM   32  H20 UNL     1       2.338  -1.076   1.321  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   12   28   29
CONECT   12   30   31   32
END
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SMILES for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

CCC(C)COC(=O)C(C)CC
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INCHI for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
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Synonyms
ValueSource
2-Methylbutyl 2-methylbutanoic acidGenerator
2-Methyl buthyl 2-methyl butanoateHMDB
2-Methylbutanoic acid 2-methyl butyl esterHMDB
2-Methylbutanoic acid, 2-methylbutyl esterHMDB
2-Methylbutyl 2-methylbutyrateHMDB
Butanoic acid, 2-methyl-, 2-methylbutyl esterHMDB
Butyric acid, 2-methyl-, 2-methylbutyl esterHMDB
DL-2-Methylbutyric acid 2-methylbutyl esterHMDB
FEMA 3359HMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name2-methylbutyl 2-methylbutanoate
Traditional Name2-methylbutyl 2-methylbutanoate
CAS Registry Number2445-78-5
SMILES
CCC(C)COC(=O)C(C)CC
InChI Identifier
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
InChI KeyPVYFCGRBIREQLL-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 to 72.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility44.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.530 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP3.56ALOGPS
logP3.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.26531661259
DarkChem[M-H]-139.39931661259
DeepCCS[M+H]+146.00530932474
DeepCCS[M-H]-143.1530932474
DeepCCS[M-2H]-179.76930932474
DeepCCS[M+Na]+155.19930932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.632859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylbutyl 2-methylbutanoateCCC(C)COC(=O)C(C)CC1300.0Standard polar33892256
2-Methylbutyl 2-methylbutanoateCCC(C)COC(=O)C(C)CC1089.2Standard non polar33892256
2-Methylbutyl 2-methylbutanoateCCC(C)COC(=O)C(C)CC1112.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0abl-9000000000-82e9fdbb043817d4c2eb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0abl-9000000000-82e9fdbb043817d4c2eb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-c4a5f8a57659dd81fa7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Positive-QTOFsplash10-00di-9600000000-a37c6344b727105c74272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Positive-QTOFsplash10-00di-9100000000-38516894924c50ddab902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0ab9-9000000000-3ee60a0a4cfe02c6957e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Negative-QTOFsplash10-00di-1900000000-7ab21a2802e909ea30d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0uk9-5900000000-8dda8c0e7e1ae199a9802015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0pb9-9200000000-57906c65b388b58d42fc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0fk9-0900000000-2a60bd524a6027873ada2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0udi-6900000000-8808ef8e62927fdddd982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9100000000-b75dc4b32fdac599e76f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Positive-QTOFsplash10-0fki-9200000000-1ec0742864e9a5b562102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Positive-QTOFsplash10-052r-9000000000-07f167d6cddc7d10a6ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-f87446f4bbdecdb64fc22021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB018750
KNApSAcK IDC00055628
Chemspider ID16213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17129
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.