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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:03 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038729

Secondary Accession Numbers

HMDB38729

Metabolite Identification

Common Name

3-Methylbutyl octanoate

Description

3-Methylbutyl octanoate, also known as isoamyl caprylate or isopentyl octanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Methylbutyl octanoate.

Structure

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

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061310362D          

 15 14  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038729

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
XKWSWANXMRXDES-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55866680913329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl octanoate

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.456845624666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683849

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.46690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.807  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    2    3   10                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038729
HETATM    1  C1  UNL     1       6.242  -0.182  -0.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.226   0.919  -0.571  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.961   0.471   0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.449  -0.801  -0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.206  -1.286   0.238  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.131  -0.256   0.142  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.138  -0.761   0.848  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.179   0.311   0.720  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.937   1.385   0.121  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.441   0.154   1.257  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.474   1.087   1.192  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.915   1.455  -0.184  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.425   0.323  -1.001  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.448  -0.781  -1.234  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.697  -0.284  -0.454  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.964  -0.872   0.363  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.364  -0.766  -1.369  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.238   0.269  -0.171  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.627   1.847  -0.133  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.930   1.050  -1.645  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.215   1.283  -0.018  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.210   0.316   1.211  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.177  -0.572  -1.515  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.242  -1.592  -0.476  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.426  -1.501   1.310  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.868  -2.231  -0.249  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.448   0.659   0.713  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.866  -0.037  -0.893  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.497  -1.696   0.373  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.090  -0.882   1.916  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.322   0.689   1.808  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.166   2.028   1.708  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.057   1.908  -0.711  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.708   2.214  -0.102  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.695   0.740  -2.010  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.932  -1.485  -1.974  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.512  -0.455  -1.738  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.268  -1.400  -0.335  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.041  -1.031  -1.216  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.462   0.523  -0.462  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.568  -0.762   0.522  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
END

HMDB0038729
     RDKit          3D
3-Methylbutyl octanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.2421   -0.1817   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.9186   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.4710    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.8015   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2862    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.2557    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7609    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.3110    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.3848    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.1542    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    1.0870    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.4551   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.3228   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.7812   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.2839   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.8724    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.7656   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.2695   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.8471   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.0497   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2834   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.3165    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5719   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -1.5921   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5011    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.2305   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.6595    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.0369   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.6957    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.8821    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.6893    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0285    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.9083   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    2.2138   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.7396   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4848   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.4547   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.3998   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.0314   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    0.5227   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.7624    0.5222 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoamyl caprylate	ChEBI
Isoamyl octanoate	ChEBI
Isopentyl octanoate	ChEBI
Octanoic acid isopentyl ester	ChEBI
Isoamyl caprylic acid	Generator
Isoamyl octanoic acid	Generator
Isopentyl octanoic acid	Generator
Octanoate isopentyl ester	Generator
3-Methylbutyl octanoic acid	Generator
FEMA 2080	HMDB
iso-Amyl N-octanoate	HMDB
Isoamyl octylate	HMDB
Isopentyl alcohol, octanoate	HMDB
Isopentyl octylate	HMDB
N-Caprylic acid isoamyl ester	HMDB
Octanoic acid, 3-methylbutyl ester	HMDB
Octanoic acid, isoamyl ester	HMDB
Octanoic acid, isopentyl ester	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

3-methylbutyl octanoate

Traditional Name

3-methylbutyl octanoate

CAS Registry Number

2035-99-6

SMILES

CCCCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChI Key

XKWSWANXMRXDES-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

fatty acid ester (CHEBI:87536 )
Wax monoesters (LMFA07010682 )

Ontology

Cytoplasm (HMDB: HMDB0038729)
Cell membrane (HMDB: HMDB0038729)

Biofluid or Excreta

Urine (HMDB: HMDB0038729)

Cellular substructure

Extracellular (HMDB: HMDB0038729)
Membrane (HMDB: HMDB0038729)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038729)

Source

Endogenous

Endogenous (HMDB: HMDB0038729)

Animal

Animal (HMDB: HMDB0038729)

Exogenous

Food

Food (HMDB: HMDB0038729)

Beverage

Fermented beverage

White wine (FooDB: FOOD00917)

Fruit

Pome

Asian pear (FooDB: FOOD00291)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038729)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038729)

Cellular process

Cell signaling (HMDB: HMDB0038729)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038729)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038729)

Nutrient

Nutrient (HMDB: HMDB0038729)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038729)

Emulsifier (HMDB: HMDB0038729)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	267.00 to 268.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.215 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	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	10	ChemAxon
Refractivity	63.47 m³·mol⁻¹	ChemAxon
Polarizability	27.56 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]+	154.476	31661259
DarkChem	[M-H]-	152.128	31661259
DeepCCS	[M+H]+	159.315	30932474
DeepCCS	[M-H]-	155.882	30932474
DeepCCS	[M-2H]-	193.133	30932474
DeepCCS	[M+Na]+	168.797	30932474
AllCCS	[M+H]+	157.9	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.1	32859911
AllCCS	[M+Na]+	162.0	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl octanoate	CCCCCCCC(=O)OCCC(C)C	1661.2	Standard polar	33892256
3-Methylbutyl octanoate	CCCCCCCC(=O)OCCC(C)C	1403.3	Standard non polar	33892256
3-Methylbutyl octanoate	CCCCCCCC(=O)OCCC(C)C	1477.6	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 octanoate CI-B (Non-derivatized)	splash10-014i-0090000000-50c5d7b2b94014e2f073	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)	splash10-00di-9100000000-2e391c2db5cea0812e66	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)	splash10-00di-9100000000-6cbd60a7151403d7df2e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl octanoate CI-B (Non-derivatized)	splash10-014i-0090000000-50c5d7b2b94014e2f073	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)	splash10-00di-9100000000-2e391c2db5cea0812e66	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)	splash10-00di-9100000000-6cbd60a7151403d7df2e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i1-9200000000-db754c1147f25ab9e974	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl octanoate 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 octanoate 10V, Positive-QTOF	splash10-014i-6690000000-c9be7f6ab43e3d3a1172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Positive-QTOF	splash10-00di-9300000000-c892a35e4c90ed17c08c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Positive-QTOF	splash10-0abc-9000000000-fc24c4e0efd44f05df1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Negative-QTOF	splash10-03fr-3890000000-71abe12b0bab74131cbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Negative-QTOF	splash10-002f-4910000000-ffc8e2e29f7585913e6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Negative-QTOF	splash10-054p-9300000000-6543e46f8aa78111bfd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Positive-QTOF	splash10-01b9-9250000000-bca3c2122b247ef45d3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Positive-QTOF	splash10-00di-9000000000-cca66c108263debda2b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Positive-QTOF	splash10-0abc-9000000000-6f52f45e34e3f751507a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Negative-QTOF	splash10-03di-1190000000-8e59ffdbee80417818a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Negative-QTOF	splash10-03dl-3970000000-45814e00c2bdecadf126	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Negative-QTOF	splash10-004i-8900000000-fde0407b7cf1c47f077c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018138

KNApSAcK ID

Not Available

Chemspider ID

15423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16255

PDB ID

Not Available

ChEBI ID

87536

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019811

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 octanoate (HMDB0038729)

MOL for HMDB0038729 (3-Methylbutyl octanoate)

3D MOL for HMDB0038729 (3-Methylbutyl octanoate)

3D SDF for HMDB0038729 (3-Methylbutyl octanoate)

3D-SDF for HMDB0038729 (3-Methylbutyl octanoate)

PDB for HMDB0038729 (3-Methylbutyl octanoate)

3D PDB for HMDB0038729 (3-Methylbutyl octanoate)

SMILES for HMDB0038729 (3-Methylbutyl octanoate)

INCHI for HMDB0038729 (3-Methylbutyl octanoate)

Structure for HMDB0038729 (3-Methylbutyl octanoate)

3D Structure for HMDB0038729 (3-Methylbutyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra