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Showing metabocard for Propyl hexanoate (HMDB0034165)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:34 UTC
Update Date2023-02-21 17:23:58 UTC
HMDB IDHMDB0034165
Secondary Accession Numbers
  • HMDB34165
Metabolite Identification
Common NamePropyl hexanoate
DescriptionPropyl hexanoate, also known as propyl caproate, 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 Propyl hexanoate.
Structure
Data?1677000238
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034165 (Propyl hexanoate)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034165 (Propyl hexanoate)

HMDB0034165
     RDKit          3D
Propyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2313   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.6119   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.1202    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.2064    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.6134    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.0061    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.1393   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.7461   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.2957   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.9497   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.7276    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4570   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8038   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -0.4084   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.1461    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.3116   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3161   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.6910    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.7731    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.9381    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.2090    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.3412    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0572   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.0969   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.8039   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1926   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.3743    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.1955   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1612    1.1297 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0034165 (Propyl hexanoate)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034165

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
HTUIWRWYYVBCFT-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.395291512728086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl hexanoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.836120533333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707661959022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034165 (Propyl hexanoate)

HMDB0034165
     RDKit          3D
Propyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2313   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.6119   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.1202    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.2064    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.6134    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.0061    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.1393   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.7461   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.2957   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.9497   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.7276    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4570   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8038   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -0.4084   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.1461    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.3116   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3161   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.6910    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.7731    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.9381    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.2090    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.3412    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.0572   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    1.0969   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.8039   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1926   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.3743    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.1955   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1612    1.1297 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0034165 (Propyl hexanoate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0034165 (Propyl hexanoate)

COMPND    HMDB0034165
HETATM    1  C1  UNL     1      -4.231  -0.583  -0.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.497   0.612  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.172   0.120   0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.347   1.206   0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.038   0.613   1.437  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.732   0.006   0.323  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.513  -1.139  -0.118  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.742   0.746  -0.256  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.541   0.296  -1.309  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.324  -0.950  -0.980  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.249  -0.728   0.187  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.020  -1.457  -0.142  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.753  -0.804  -1.766  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.316  -0.408  -0.873  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.098   1.146   0.547  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.268   1.312  -1.045  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.626  -0.316  -0.535  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.317  -0.691   1.068  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.867   1.773   1.715  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.069   1.938   0.143  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.272  -0.209   2.177  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.571   1.341   2.007  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.889   0.057  -2.192  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.218   1.097  -1.639  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.648  -1.804  -0.787  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.927  -1.193  -1.889  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.401   0.374   0.329  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.243  -1.196  -0.040  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.890  -1.161   1.130  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0034165 (Propyl hexanoate)

CCCCCC(=O)OCCC
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INCHI for HMDB0034165 (Propyl hexanoate)

InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Caproic acid propyl esterChEBI
Caproyl acid propyl esterChEBI
Hexanoic acid propyl esterChEBI
N-Propyl hexanoatenChEBI
Propyl caproateChEBI
Caproate propyl esterGenerator
Hexanoate propyl esterGenerator
Propyl caproic acidGenerator
Propyl hexanoic acidGenerator
FEMA 2949HMDB
Hexanoic acid, propyl esterHMDB
N-Propyl hexanoateHMDB
N-Propyl N-hexanoateHMDB
Propionyl hexanoic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namepropyl hexanoate
Traditional Namepropyl hexanoate
CAS Registry Number626-77-7
SMILES
CCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI KeyHTUIWRWYYVBCFT-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 Descriptors
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-69 °CNot Available
Boiling Point184.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility101.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.333 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP3.3ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.8231661259
DarkChem[M-H]-135.89231661259
DeepCCS[M+H]+138.58330932474
DeepCCS[M-H]-135.41730932474
DeepCCS[M-2H]-172.63930932474
DeepCCS[M+Na]+147.81830932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-145.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.57 minutes32390414
Predicted by Siyang on May 30, 202216.6528 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2252.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid555.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid210.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid356.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid711.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid719.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1435.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid469.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1473.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid496.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate507.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA521.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl hexanoateCCCCCC(=O)OCCC1321.2Standard polar33892256
Propyl hexanoateCCCCCC(=O)OCCC1072.4Standard non polar33892256
Propyl hexanoateCCCCCC(=O)OCCC1117.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78e2f22b459e7b745a6c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78e2f22b459e7b745a6c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bg-9100000000-6950cce73901efdb88de2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl hexanoate 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 - Propyl hexanoate 10V, Positive-QTOFsplash10-0a4i-4900000000-285a3d5390dd4977108a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Positive-QTOFsplash10-0a4m-9200000000-0ec108b61260c654c9b12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Positive-QTOFsplash10-052f-9000000000-f7cee0d3b004231162f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Negative-QTOFsplash10-0a4j-6900000000-c537c5b630b15b3e3ca92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Negative-QTOFsplash10-066s-9700000000-f24ab3470ecf62aa5f822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Negative-QTOFsplash10-05mp-9100000000-0a8339d9b27a6e82fe252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Positive-QTOFsplash10-05tg-9200000000-f05b25925ee91b42c4092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Positive-QTOFsplash10-006x-9000000000-61e2a0af99b931345ff72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Positive-QTOFsplash10-0006-9000000000-19651ed4f949923d5cdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Negative-QTOFsplash10-0002-9000000000-77bff7da6594c7706cb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Negative-QTOFsplash10-002b-9000000000-8885c94356529fb9efa22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Negative-QTOFsplash10-0002-9000000000-da64381a314f23432a962021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012451
KNApSAcK IDNot Available
Chemspider ID11790
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyl hexanoate
METLIN IDNot Available
PubChem Compound12293
PDB IDNot Available
ChEBI ID87365
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034141
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.