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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:47 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037495

Secondary Accession Numbers

HMDB37495

Metabolite Identification

Common Name

3-Methylbutyl nonanoate

Description

3-Methylbutyl nonanoate 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 nonanoate.

Structure

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

HMDB0037495
     RDKit          3D
3-Methylbutyl nonanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.4384    0.9757    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    0.4225    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.4307    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.1684    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.2023    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.7805    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.0017   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.5724   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5459   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.0055    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.1508   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.1672   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.2236   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    0.1114    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -0.6610   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    1.4718    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.6575    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.1050    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    1.5125   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.0056   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.6362   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.1449    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    1.4651    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.2043   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.4465   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8309    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.7998    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.8146    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.8616    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.0586   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.1653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.0278   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6573   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -1.7830   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.6285    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8055    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.7211   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.4761    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -0.3432   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.7383   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.4657    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.3417    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.0873   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655    1.9400    1.6007 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END


  Mrv0541 05061309492D          

 16 15  0  0  0  0            999 V2000
    3.1086   -2.1434    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
    3.8230   -1.7309    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
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037495

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
SHGMLOSSRPFLKG-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.815899075871073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl nonanoate

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.901414289666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327475816839105

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.0679

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl nonanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037495
     RDKit          3D
3-Methylbutyl nonanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.4384    0.9757    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    0.4225    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.4307    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.1684    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.2023    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.7805    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.0017   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.5724   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5459   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.0055    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.1508   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.1672   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.2236   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    0.1114    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -0.6610   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    1.4718    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.6575    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.1050    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    1.5125   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.0056   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.6362   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.1449    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    1.4651    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.2043   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.4465   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8309    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.7998    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.8146    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.8616    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.0586   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.1653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.0278   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6573   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -1.7830   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.6285    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8055    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.7211   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.4761    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -0.3432   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.7383   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.4657    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.3417    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.0873   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655    1.9400    1.6007 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  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       5.803  -4.001   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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   16                                                       
CONECT   13    2    3   11                                                  
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0037495
HETATM    1  C1  UNL     1       7.438   0.976   0.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.199   0.422   0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.001   0.431   0.949  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.841  -0.168   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.611  -0.202   1.014  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.414  -0.780   0.296  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.038   0.002  -0.922  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.134  -0.572  -1.636  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.342  -0.546  -0.782  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.336  -0.006   0.346  1.00  0.00           O  
HETATM   11  O2  UNL     1      -2.493  -1.151  -1.287  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.677  -1.167  -0.544  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.160   0.224  -0.282  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.458   0.111   0.526  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.434  -0.661  -0.303  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.003   1.472   0.821  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.217   1.658   1.469  1.00  0.00           H  
HETATM   18  H2  UNL     1       8.058   0.105   0.980  1.00  0.00           H  
HETATM   19  H3  UNL     1       8.022   1.512  -0.151  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.874   1.006  -0.889  1.00  0.00           H  
HETATM   21  H5  UNL     1       6.301  -0.636  -0.345  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.189  -0.145   1.879  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.791   1.465   1.238  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.077  -1.204  -0.164  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.738   0.446  -0.742  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.352   0.831   1.320  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.781  -0.800   1.931  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.605  -0.815   1.036  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.598  -1.862   0.027  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.756   1.059  -0.624  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.912   0.165  -1.605  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.286   0.028  -2.571  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.008  -1.657  -1.901  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.421  -1.783  -1.104  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.492  -1.629   0.468  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.469   0.806   0.333  1.00  0.00           H  
HETATM   37  H21 UNL     1      -4.428   0.721  -1.238  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.220  -0.476   1.441  1.00  0.00           H  
HETATM   39  H23 UNL     1      -6.386  -0.343  -1.368  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.246  -1.738  -0.158  1.00  0.00           H  
HETATM   41  H25 UNL     1      -7.449  -0.466   0.115  1.00  0.00           H  
HETATM   42  H26 UNL     1      -7.031   1.342   1.218  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.990   2.087  -0.077  1.00  0.00           H  
HETATM   44  H28 UNL     1      -5.365   1.940   1.601  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40   41
CONECT   16   42   43   44
END

HMDB0037495
     RDKit          3D
3-Methylbutyl nonanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.4384    0.9757    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    0.4225    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.4307    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.1684    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.2023    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.7805    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.0017   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.5724   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5459   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.0055    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.1508   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.1672   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.2236   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    0.1114    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340   -0.6610   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    1.4718    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.6575    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.1050    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    1.5125   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.0056   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.6362   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.1449    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    1.4651    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.2043   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.4465   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8309    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.7998    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.8146    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.8616    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.0586   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.1653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.0278   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6573   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -1.7830   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.6285    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.8055    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.7211   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.4761    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -0.3432   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -1.7383   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.4657    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    1.3417    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.0873   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655    1.9400    1.6007 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylbutyl nonanoic acid	Generator
3-Methylbutyl pelargonate	HMDB
Isoamyl nonanoate	HMDB
Isoamyl nonoate	HMDB
Isoamyl nonylate	HMDB
Isoamyl pelargonate	HMDB
Isopentyl nonanoate	HMDB
Isopentyl nonylate	HMDB
Isopentyl pelargonate	HMDB
Nonanoic acid, 3-methylbutyl ester	HMDB
Nonanoic acid, isopentyl ester	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

3-methylbutyl nonanoate

Traditional Name

3-methylbutyl nonanoate

CAS Registry Number

7779-70-6

SMILES

CCCCCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

InChI Key

SHGMLOSSRPFLKG-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

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	260.00 to 261.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.42 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.724 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.41	ALOGPS
logP	4.9	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	29.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.888	31661259
DarkChem	[M-H]-	157.817	31661259
DeepCCS	[M+H]+	164.469	30932474
DeepCCS	[M-H]-	160.45	30932474
DeepCCS	[M-2H]-	198.11	30932474
DeepCCS	[M+Na]+	173.775	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	165.8	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl nonanoate	CCCCCCCCC(=O)OCCC(C)C	1766.4	Standard polar	33892256
3-Methylbutyl nonanoate	CCCCCCCCC(=O)OCCC(C)C	1502.0	Standard non polar	33892256
3-Methylbutyl nonanoate	CCCCCCCCC(=O)OCCC(C)C	1579.0	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 nonanoate EI-B (Non-derivatized)	splash10-00dl-9100000000-eb57ad7d23fb9c3af2c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl nonanoate EI-B (Non-derivatized)	splash10-00dl-9100000000-eb57ad7d23fb9c3af2c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9300000000-60db1efe030c3619710c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl nonanoate 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 nonanoate 10V, Positive-QTOF	splash10-004i-5490000000-694e7f104607deb4f28f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 20V, Positive-QTOF	splash10-00di-9400000000-07747421c23dc8d60ce8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 40V, Positive-QTOF	splash10-0abc-9000000000-c498757f92ce017fa48e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 10V, Negative-QTOF	splash10-004r-3890000000-34b15a9be4e96aa9635f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 20V, Negative-QTOF	splash10-0a4r-2910000000-b08381c99cc31a073bac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 40V, Negative-QTOF	splash10-0a4r-9500000000-79ccace26b815759fa1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 10V, Positive-QTOF	splash10-002f-9640000000-dea798c5e9efe4d93782	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 20V, Positive-QTOF	splash10-00di-9100000000-913aba3005d3fea7a8c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 40V, Positive-QTOF	splash10-0596-9000000000-82dc7a66f9b063ba83f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 10V, Negative-QTOF	splash10-004i-0190000000-98cd384a92288414b4c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 20V, Negative-QTOF	splash10-004i-2690000000-d28f01bc62fdeacd257f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl nonanoate 40V, Negative-QTOF	splash10-0a6r-5900000000-b7b31b7042596d093b45	2021-09-22	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

FDB016570

KNApSAcK ID

Not Available

Chemspider ID

455934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

522676

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004061

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 nonanoate (HMDB0037495)

MOL for HMDB0037495 (3-Methylbutyl nonanoate)

3D MOL for HMDB0037495 (3-Methylbutyl nonanoate)

3D SDF for HMDB0037495 (3-Methylbutyl nonanoate)

3D-SDF for HMDB0037495 (3-Methylbutyl nonanoate)

PDB for HMDB0037495 (3-Methylbutyl nonanoate)

3D PDB for HMDB0037495 (3-Methylbutyl nonanoate)

SMILES for HMDB0037495 (3-Methylbutyl nonanoate)

INCHI for HMDB0037495 (3-Methylbutyl nonanoate)

Structure for HMDB0037495 (3-Methylbutyl nonanoate)

3D Structure for HMDB0037495 (3-Methylbutyl nonanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra