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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:05 UTC

Update Date

2023-02-21 17:27:47 UTC

HMDB ID

HMDB0040157

Secondary Accession Numbers

HMDB40157

Metabolite Identification

Common Name

3-Methylbutyl 2-methylbutanoate

Description

3-Methylbutyl 2-methylbutanoate is found in alcoholic beverages. 3-Methylbutyl 2-methylbutanoate is a flavouring ingredient. 3-Methylbutyl 2-methylbutanoate is present in apple, strawberry, banana, cognac, cider, sherry, red wine, Roman chamomile oil, Scotch spearmint oil and sea buckthorn.

Structure

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

HMDB0040157
     RDKit          3D
3-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5278   -0.3461    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.4565    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.1548   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.7049   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.3122   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.0270    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8646   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0847   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.1898   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.0309   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.3104    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.9634    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -1.4235    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.1237    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -0.0200    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4809    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.5098    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.1781   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.0254   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2617   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4603   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.5733   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.8100    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.6909    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    0.8881   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.4529   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.9129   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.1335    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.8493    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -1.0712    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.5261    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -1.9658    0.6579 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
 10 11  1  0
 10 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
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 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

HMDB0040157
     RDKit          3D
3-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5278   -0.3461    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.4565    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.1548   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.7049   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.3122   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.0270    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8646   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0847   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.1898   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.0309   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.3104    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.9634    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -1.4235    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.1237    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -0.0200    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4809    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.5098    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.1781   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.0254   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2617   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4603   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.5733   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.8100    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.6909    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    0.8881   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.4529   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.9129   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.1335    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.8493    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -1.0712    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.5261    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -1.9658    0.6579 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
 10 11  1  0
 10 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
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 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

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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   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

COMPND    HMDB0040157
HETATM    1  C1  UNL     1       3.528  -0.346   1.837  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.524   0.456   0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.665  -0.155  -0.502  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.713   0.705  -1.735  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.252  -0.312  -0.064  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.843   0.027   1.061  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.359  -0.865  -0.962  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.005  -1.085  -0.717  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.745   0.190  -0.406  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.198  -0.031  -0.145  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.837   1.310   0.154  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.335  -0.963   1.037  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.472  -1.424   1.675  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.484  -0.124   2.363  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.723  -0.020   2.546  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.563   0.481   0.184  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.249   1.510   0.781  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.048  -1.178  -0.698  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.566   0.025  -2.614  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.679   1.262  -1.836  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.905   1.460  -1.765  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.429  -1.573  -1.612  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.168  -1.810   0.125  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.311   0.691   0.472  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.612   0.888  -1.283  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.735  -0.453  -1.017  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.873   1.913  -0.769  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.908   1.134   0.450  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.319   1.849   0.965  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.368  -1.071   1.600  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.114  -0.526   1.706  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.617  -1.966   0.658  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    6    7
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0040157
     RDKit          3D
3-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5278   -0.3461    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.4565    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.1548   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.7049   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.3122   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.0270    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8646   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0847   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.1898   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.0309   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.3104    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.9634    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -1.4235    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.1237    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -0.0200    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4809    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.5098    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.1781   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.0254   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2617   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4603   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.5733   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.8100    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.6909    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    0.8881   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.4529   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.9129   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.1335    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.8493    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -1.0712    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.5261    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -1.9658    0.6579 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
 10 11  1  0
 10 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
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylbutyl 2-methylbutanoic acid	Generator
3-Methylbutyl 2-methylbutyrate	HMDB
3-Methylbutyl methylbutyrate	HMDB
3-Methylbutyl-2-methyl-butyrate	HMDB
Butanoic acid, 2-methyl-, 3-methylbutyl ester	HMDB
FEMA 3505	HMDB
iso-Amyl 2-methyl butyrate	HMDB
Isoamyl 2-methylbutanoate	HMDB
Isoamyl 2-methylbutyrate	HMDB
Isoamyl alpha-methylbutyrate	HMDB
Isopentyl 2-methylbutanoate	HMDB
Isopentyl 2-methylbutyrate	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

3-methylbutyl 2-methylbutanoate

Traditional Name

3-methylbutyl 2-methylbutanoate

CAS Registry Number

27625-35-0

SMILES

CCC(C)C(=O)OCCC(C)C

InChI Identifier

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

InChI Key

VGIRHYHLQKDEPP-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
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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040157)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040157)

Source

Endogenous

Endogenous (HMDB: HMDB0040157)

Plant

Plant (HMDB: HMDB0040157)

Animal

Animal (HMDB: HMDB0040157)

Exogenous

Food

Food (HMDB: HMDB0040157)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)
Roman camomile (FooDB: FOOD00046)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040157)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040157)

Cellular process

Cell signaling (HMDB: HMDB0040157)

Biochemical process

Lipid transport (HMDB: HMDB0040157)

Role

Biological role

Energy storage (HMDB: HMDB0040157)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040157)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040157)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	185.00 to 186.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	44.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.530 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.64 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.457	31661259
DarkChem	[M-H]-	139.621	31661259
DeepCCS	[M+H]+	147.678	30932474
DeepCCS	[M-H]-	144.726	30932474
DeepCCS	[M-2H]-	181.278	30932474
DeepCCS	[M+Na]+	156.815	30932474
AllCCS	[M+H]+	142.8	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	144.0	32859911
AllCCS	[M+Na-2H]-	146.0	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl 2-methylbutanoate	CCC(C)C(=O)OCCC(C)C	1294.7	Standard polar	33892256
3-Methylbutyl 2-methylbutanoate	CCC(C)C(=O)OCCC(C)C	1081.0	Standard non polar	33892256
3-Methylbutyl 2-methylbutanoate	CCC(C)C(=O)OCCC(C)C	1112.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-05fu-9000000000-f126e8948b12ca2028a9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-05fu-9000000000-f126e8948b12ca2028a9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9100000000-305a3e9fcbef06febff8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 2-methylbutanoate 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 - 3-Methylbutyl 2-methylbutanoate 10V, Positive-QTOF	splash10-00di-6900000000-b6305c28bcaa3f992c22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 20V, Positive-QTOF	splash10-00di-9100000000-489fcf95d971e473352b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-a098ceb9374981141a22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 10V, Negative-QTOF	splash10-00di-3900000000-eb6f09b2029893dbe686	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0zfr-9800000000-99bdb6e16ee7f7418463	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-f03505b8efbe3377b5bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 10V, Negative-QTOF	splash10-0fe0-5900000000-929efbe6951e6b91c04f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0udj-9500000000-62d64c4c78c51434ef26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0pis-9000000000-114b108dde5c7fb19176	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 10V, Positive-QTOF	splash10-0fk9-9400000000-59dc0541b18e79d40e84	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 20V, Positive-QTOF	splash10-0abi-9000000000-8c79a7f17685aa75e8aa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0596-9000000000-e6ecb26b748c74482fc3	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB019863

KNApSAcK ID

Not Available

Chemspider ID

453868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036561

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 3-Methylbutyl 2-methylbutanoate (HMDB0040157)

MOL for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

3D MOL for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

3D SDF for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

3D-SDF for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

PDB for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

3D PDB for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

SMILES for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

INCHI for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

Structure for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

3D Structure for HMDB0040157 (3-Methylbutyl 2-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra