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Showing metabocard for Pentyl 3-methylbutanoate (HMDB0032045)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:26 UTC
Update Date2023-02-21 17:21:32 UTC
HMDB IDHMDB0032045
Secondary Accession Numbers
  • HMDB32045
Metabolite Identification
Common NamePentyl 3-methylbutanoate
DescriptionPentyl 3-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 small amount of articles have been published on Pentyl 3-methylbutanoate.
Structure
Data?1677000092
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032045 (Pentyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 12 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    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
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    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
    1.9224   -1.0164    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
    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
  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
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  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 HMDB0032045 (Pentyl 3-methylbutanoate)

HMDB0032045
     RDKit          3D
Pentyl 3-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.4499    0.0664   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.7756   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.2944    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.2982    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.8574    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.4938    0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2213   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.5601   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    0.6525   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.2029    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    0.7103    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.3058    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -0.3969    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.7426   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -0.7806   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.3962   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.3705    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.9605   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.8509    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.8605    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.9797   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.4941   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -1.4913    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    0.2314   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    1.7546   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.6589    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.2422    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.4588   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.8262    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -1.7625   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.6702    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.6506    1.6530 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  2  0
  7  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
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 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
Download

3D SDF for HMDB0032045 (Pentyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 12 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    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
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    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
    1.9224   -1.0164    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
    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
  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
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  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>
HMDB0032045

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
QURFFFCYNQXLCU-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.2027825219036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.123139629666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035576091512382

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.663900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032045 (Pentyl 3-methylbutanoate)

HMDB0032045
     RDKit          3D
Pentyl 3-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.4499    0.0664   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.7756   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -0.2944    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.2982    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.8574    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.4938    0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2213   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.5601   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    0.6525   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.2029    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    0.7103    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.3058    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -0.3969    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.7426   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -0.7806   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.3962   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.3705    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.9605   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.8509    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.8605    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.9797   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.4941   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -1.4913    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    0.2314   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    1.7546   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.6589    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.2422    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.4588   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.8262    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -1.7625   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.6702    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.6506    1.6530 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  2  0
  7  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
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 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
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PDB for HMDB0032045 (Pentyl 3-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      -5.747  -2.667   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       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   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      -1.746  -1.897   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       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.922  -2.667   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    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   12                                                       
CONECT    8    9   10                                                       
CONECT    9    2    3    8                                                  
CONECT   10    8   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 HMDB0032045 (Pentyl 3-methylbutanoate)

COMPND    HMDB0032045
HETATM    1  C1  UNL     1       5.450   0.066  -0.094  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.109   0.776  -0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.048  -0.294   0.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.658   0.298   0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.692  -0.857   0.275  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.651  -0.494   0.372  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.259   0.221  -0.613  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.606   0.560  -1.628  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.682   0.653  -0.592  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.391   0.203   0.662  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.828   0.710   0.549  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.433  -1.306   0.784  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.627  -0.397   0.905  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.271   0.743  -0.371  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.318  -0.781  -0.805  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.008   1.396  -0.918  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.113   1.371   0.929  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.137  -0.960  -0.772  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.227  -0.851   1.022  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.572   0.860   1.140  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.434   0.980  -0.628  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.898  -1.494  -0.634  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.036  -1.491   1.130  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.255   0.231  -1.449  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.795   1.755  -0.649  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.895   0.659   1.531  1.00  0.00           H  
HETATM   27  H15 UNL     1      -5.500   0.242   1.267  1.00  0.00           H  
HETATM   28  H16 UNL     1      -5.182   0.459  -0.481  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.815   1.826   0.605  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.966  -1.762  -0.129  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.489  -1.670   0.824  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.853  -1.651   1.653  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END
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SMILES for HMDB0032045 (Pentyl 3-methylbutanoate)

CCCCCOC(=O)CC(C)C
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INCHI for HMDB0032045 (Pentyl 3-methylbutanoate)

InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
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Synonyms
ValueSource
Pentyl 3-methylbutanoic acidGenerator
1-Pentyl isovalerateHMDB
Amyl isovalerateHMDB
Butanoic acid, 3-methyl-, pentyl esterHMDB
Isovaleric acid, pentyl esterHMDB
Isovaleric acid, pentyl ester (8ci)HMDB
N-Amyl isovalerateHMDB
Pentyl 3-methylbutyrateHMDB
Pentyl isovalerateHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Namepentyl 3-methylbutanoate
Traditional Namepentyl 3-methylbutanoate
CAS Registry Number25415-62-7
SMILES
CCCCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
InChI KeyQURFFFCYNQXLCU-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 Point169.00 to 170.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility38.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.686 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.64ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.66 m³·mol⁻¹ChemAxon
Polarizability21.2 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]+141.07131661259
DarkChem[M-H]-138.96531661259
DeepCCS[M+H]+149.15730932474
DeepCCS[M-H]-145.42130932474
DeepCCS[M-2H]-183.18430932474
DeepCCS[M+Na]+158.68730932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+140.332859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentyl 3-methylbutanoateCCCCCOC(=O)CC(C)C1339.5Standard polar33892256
Pentyl 3-methylbutanoateCCCCCOC(=O)CC(C)C1120.1Standard non polar33892256
Pentyl 3-methylbutanoateCCCCCOC(=O)CC(C)C1168.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentyl 3-methylbutanoate EI-B (Non-derivatized)splash10-059f-9100000000-80e4b949d6b2457b120a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl 3-methylbutanoate EI-B (Non-derivatized)splash10-059f-9100000000-80e4b949d6b2457b120a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9000000000-30b0625b1393f61470162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl 3-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 - Pentyl 3-methylbutanoate 10V, Positive-QTOFsplash10-00di-7900000000-8f6bd73c10a7dff9d58c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 20V, Positive-QTOFsplash10-00di-9100000000-a28ed2febd5cb2a1b5452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-fd85c25db72540638b6d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 10V, Negative-QTOFsplash10-00e9-8900000000-703680ffb17758e603332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0zgi-9500000000-07a7d9743c015769ec0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 40V, Negative-QTOFsplash10-0a59-9100000000-6d02ee46c1e41adb1b772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0fdo-9200000000-c33073229c35b5c2fe7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0076-9000000000-82ec7a6736b207a567712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-232b92dba67cc9864c492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 10V, Negative-QTOFsplash10-000i-9200000000-634f61f75dac5ff101bf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0uea-9500000000-271b45c7ff378531b12f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl 3-methylbutanoate 40V, Negative-QTOFsplash10-001l-9000000000-2d9660a6f86eefbbf1772021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008749
KNApSAcK IDNot Available
Chemspider ID86646
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95978
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001051
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.