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Showing metabocard for Pentyl heptanoate (HMDB0036225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:53 UTC
Update Date2023-02-21 17:25:16 UTC
HMDB IDHMDB0036225
Secondary Accession Numbers
  • HMDB36225
Metabolite Identification
Common NamePentyl heptanoate
DescriptionPentyl heptanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Pentyl heptanoate.
Structure
Data?1677000316
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036225 (Pentyl heptanoate)


  Mrv0541 05061308572D          

 14 13  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036225 (Pentyl heptanoate)

HMDB0036225
     RDKit          3D
Pentyl heptanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.2515   -0.8468   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    0.3563   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -0.0674   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    1.0422   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    0.6054   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.2412    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.1873    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3202    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.5844    1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.1950    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.0926    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.5021    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -0.8113   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    0.3249   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.5053   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.4130    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.3653    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.6009   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    1.2315    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.2686    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.9449   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    1.4405   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.9280   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.1944   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.4869   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.6589    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.0608    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    1.0301    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.7154    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.9607   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.7874   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.3923    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.3089    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -1.7534   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -1.0872   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5992    0.4178   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    1.2602   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    0.1846   -2.3416 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0036225 (Pentyl heptanoate)


  Mrv0541 05061308572D          

 14 13  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036225

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)OCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

> <INCHI_KEY>
PSQMUBJRXIGVIT-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8558301097289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl heptanoate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.169826528333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727872037729

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.91830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid, pentyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036225 (Pentyl heptanoate)

HMDB0036225
     RDKit          3D
Pentyl heptanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.2515   -0.8468   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    0.3563   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -0.0674   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    1.0422   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    0.6054   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.2412    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.1873    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3202    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.5844    1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.1950    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.0926    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.5021    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -0.8113   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    0.3249   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.5053   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.4130    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.3653    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.6009   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    1.2315    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.2686    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.9449   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    1.4405   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.9280   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.1944   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.4869   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.6589    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.0608    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    1.0301    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.7154    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.9607   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.7874   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.3923    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833    0.3089    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -1.7534   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -1.0872   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5992    0.4178   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    1.2602   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    0.1846   -2.3416 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

PDB for HMDB0036225 (Pentyl heptanoate)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0036225 (Pentyl heptanoate)

COMPND    HMDB0036225
HETATM    1  C1  UNL     1       6.251  -0.847  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.417   0.356  -0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.954  -0.067  -0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.046   1.042  -0.762  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.609   0.605  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.289   0.241   0.774  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.126  -0.187   0.951  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.468  -1.320   0.525  1.00  0.00           O  
HETATM    9  O2  UNL     1      -1.100   0.584   1.559  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.429   0.195   1.731  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.156  -0.093   0.428  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.575  -0.502   0.765  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.391  -0.811  -0.446  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.535   0.325  -1.403  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.485  -1.505  -0.880  1.00  0.00           H  
HETATM   16  H2  UNL     1       7.168  -0.413   0.442  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.695  -1.365   0.784  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.600   0.601  -1.522  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.585   1.232   0.184  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.831  -0.269   0.756  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.759  -0.945  -0.960  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.277   1.440  -1.769  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.186   1.928  -0.075  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.363  -0.194  -1.365  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.992   1.487  -0.969  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.896  -0.659   1.082  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.592   1.061   1.439  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.953   1.030   2.253  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.545  -0.715   2.355  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.693  -0.961  -0.082  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.118   0.787  -0.223  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.599  -1.392   1.425  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.083   0.309   1.342  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.019  -1.753  -0.939  1.00  0.00           H  
HETATM   35  H21 UNL     1      -6.418  -1.087  -0.075  1.00  0.00           H  
HETATM   36  H22 UNL     1      -6.599   0.418  -1.743  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.259   1.260  -0.883  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.928   0.185  -2.342  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END
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SMILES for HMDB0036225 (Pentyl heptanoate)

CCCCCCC(=O)OCCCCC
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INCHI for HMDB0036225 (Pentyl heptanoate)

InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentyl heptanoic acidGenerator
Amyl enanthateHMDB
Amyl heptanoateHMDB
Amyl heptoateHMDB
Amyl heptylateHMDB
Amyl oenanthateHMDB
FEMA 2073HMDB
Heptanoic acid, pentyl esterHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namepentyl heptanoate
Traditional Nameheptanoic acid, pentyl ester
CAS Registry Number7493-82-5
SMILES
CCCCCCC(=O)OCCCCC
InChI Identifier
InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
InChI KeyPSQMUBJRXIGVIT-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-49.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.7ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.86 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]+149.96831661259
DarkChem[M-H]-149.01731661259
DeepCCS[M+H]+154.0130932474
DeepCCS[M-H]-150.530932474
DeepCCS[M-2H]-187.95830932474
DeepCCS[M+Na]+163.52330932474
AllCCS[M+H]+153.832859911
AllCCS[M+H-H2O]+150.432859911
AllCCS[M+NH4]+157.132859911
AllCCS[M+Na]+158.032859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-157.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentyl heptanoateCCCCCCC(=O)OCCCCC1614.0Standard polar33892256
Pentyl heptanoateCCCCCCC(=O)OCCCCC1355.0Standard non polar33892256
Pentyl heptanoateCCCCCCC(=O)OCCCCC1410.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentyl heptanoate EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e554132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl heptanoate EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e554132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abl-9400000000-b12eb87e13ee5830dde02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl heptanoate 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 heptanoate 10V, Positive-QTOFsplash10-0udi-2590000000-6ced888b50f9d15f1a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Positive-QTOFsplash10-0ir9-9410000000-e3504f6b9d2996918e502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Positive-QTOFsplash10-0596-9000000000-fd555c2920e0622d4a612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Negative-QTOFsplash10-01ot-1900000000-f9e3f5770a6fffa46b922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Negative-QTOFsplash10-01t9-3900000000-a26d000eaae8e683ba8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Negative-QTOFsplash10-08g3-9400000000-5639e9acf12b914b1f942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Positive-QTOFsplash10-001r-9610000000-166a837549f881a9e8962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Positive-QTOFsplash10-00dr-9100000000-378b906ddb50a1ad06752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-96f7a8e2a1ab00f684b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Negative-QTOFsplash10-0002-1900000000-93c5a0e59ebb33ffbaa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Negative-QTOFsplash10-01t9-2900000000-b2a0cfb75820c1851f852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Negative-QTOFsplash10-0nmi-4900000000-c11c950f889e5236347d2021-09-22Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015083
KNApSAcK IDNot Available
Chemspider ID55341
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61415
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.