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Showing metabocard for 2-Ethylhexanoic acid (HMDB0031230)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:41:44 UTC
Update Date2023-02-21 17:20:08 UTC
HMDB IDHMDB0031230
Secondary Accession Numbers
  • HMDB0062546
  • HMDB31230
  • HMDB62546
Metabolite Identification
Common Name2-Ethylhexanoic acid
Description2-Ethylhexanoic acid, also known as 2-ethylhexanoate or alpha-ethylcaproic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Ethylhexanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Ethylhexanoic acid is a potentially toxic compound.
Structure
Data?1677000008
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031230 (2-Ethylhexanoic acid)


  Mrv1652305261923532D          

 10  9  0  0  0  0            999 V2000
    1.2062    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031230 (2-Ethylhexanoic acid)

HMDB0031230
     RDKit          3D
2-Ethylhexanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4908   -0.9487   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -0.3524   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4039    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.0526    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.0778   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.9095   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.1066   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.9521    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.1960    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5826    1.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.1653    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.3692   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.7355    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.3097   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -1.1929   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.2142    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.2728    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    1.7678   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.6166    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.4237   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.4048    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.6543   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.8992   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    0.6541   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.0375   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.1191    1.9998 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
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0031230 (2-Ethylhexanoic acid)


  Mrv1652305261923532D          

 10  9  0  0  0  0            999 V2000
    1.2062    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031230

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
OBETXYAYXDNJHR-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.993637297134896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144522018593806

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031230 (2-Ethylhexanoic acid)

HMDB0031230
     RDKit          3D
2-Ethylhexanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4908   -0.9487   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -0.3524   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4039    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.0526    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.0778   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.9095   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.1066   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.9521    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.1960    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5826    1.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -0.1653    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.3692   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.7355    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.3097   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -1.1929   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.2142    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.2728    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    1.7678   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.6166    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.4237   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.4048    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.6543   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.8992   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    0.6541   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.0375   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.1191    1.9998 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
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0031230 (2-Ethylhexanoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.252   0.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.585  -0.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.918  -0.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.416   0.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.749  -0.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.749  -1.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.083   0.478   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.083   2.018   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.417  -0.292   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.416  -2.602   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031230 (2-Ethylhexanoic acid)

COMPND    HMDB0031230
HETATM    1  C1  UNL     1      -3.491  -0.949  -0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.195  -0.352  -0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.556   0.404   0.543  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.266   1.053   0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.790   0.078  -0.309  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.018   0.909  -0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.165   0.107  -1.133  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.098  -0.952   0.678  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.940  -2.196   0.450  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.583  -0.583   1.921  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.080  -0.165   0.473  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.126  -1.369  -0.829  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.277  -1.736   0.712  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.504   0.310  -1.433  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.579  -1.193  -0.952  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.263   1.214   0.821  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.497  -0.273   1.407  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.481   1.768  -0.657  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.109   1.617   1.041  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.493  -0.424  -1.253  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.319   1.405   0.312  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.751   1.654  -1.427  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.258  -0.899  -0.721  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.108   0.654  -0.856  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.212   0.038  -2.259  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.472  -0.119   2.000  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    8   20
CONECT    6    7   21   22
CONECT    7   23   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for HMDB0031230 (2-Ethylhexanoic acid)

CCCCC(CC)C(O)=O
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INCHI for HMDB0031230 (2-Ethylhexanoic acid)

InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-EthylhexanoateGenerator
Sinesto bMeSH
(+/-)-2-ethylhexanoIC ACIDHMDB
2-Butylbutanoic acidHMDB
2-Ethyl hexanoic acidHMDB
2-Ethyl-1-hexanoic acidHMDB
2-Ethyl-hexoic acidHMDB
2-Ethyl-hexonic acidHMDB
2-Ethylcaproic acidHMDB
2-Ethylcapronic acidHMDB
2-Ethylhexoic acidHMDB
3-Heptanecarboxylic acidHMDB
alpha-Ethylcaproic acidHMDB
alpha-Ethylhexanoic acidHMDB
Butylethylacetic acidHMDB
a-Ethyl caproateGenerator, HMDB
a-Ethyl caproic acidGenerator, HMDB
alpha-Ethyl caproateGenerator, HMDB
Α-ethyl caproateGenerator, HMDB
Α-ethyl caproic acidGenerator, HMDB
2-Ethylhexanoic acidMeSH
(±)-2-Ethylhexanoic acidHMDB
Ethylhexanoic acidHMDB
Octylic acidHMDB
α-Ethylcaproic acidHMDB
α-Ethylhexanoic acidHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-ethylhexanoic acid
Traditional Name2-ethylhexanoic acid
CAS Registry Number149-57-5
SMILES
CCCCC(CC)C(O)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyOBETXYAYXDNJHR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-59.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point220.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2 mg/mL at 20 °CNot Available
LogP2.64Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP2.61ALOGPS
logP2.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)5.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.25 m³·mol⁻¹ChemAxon
Polarizability16.99 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]+132.92631661259
DarkChem[M-H]-130.64931661259
DeepCCS[M+H]+137.61730932474
DeepCCS[M-H]-134.73330932474
DeepCCS[M-2H]-171.50230932474
DeepCCS[M+Na]+146.34330932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-138.332859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethylhexanoic acidCCCCC(CC)C(O)=O1909.8Standard polar33892256
2-Ethylhexanoic acidCCCCC(CC)C(O)=O1099.1Standard non polar33892256
2-Ethylhexanoic acidCCCCC(CC)C(O)=O1128.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethylhexanoic acid,1TMS,isomer #1CCCCC(CC)C(=O)O[Si](C)(C)C1158.9Semi standard non polar33892256
2-Ethylhexanoic acid,1TBDMS,isomer #1CCCCC(CC)C(=O)O[Si](C)(C)C(C)(C)C1388.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethylhexanoic acid GC-MS (1 TMS)splash10-0fb9-3920000000-7e7fbb23d9bdc5a560442014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylhexanoic acid EI-B (Non-derivatized)splash10-0079-9000000000-ad0258cbd5d18520beb92017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylhexanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-2e3084f5a49e5800b8de2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylhexanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05i9-9200000000-e7de4220461eedb062f62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-059i-9000000000-8e486671e74560231b2a2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 10V, Positive-QTOFsplash10-0002-3900000000-66559dd7e31088c2bff82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 20V, Positive-QTOFsplash10-052b-9400000000-2df69b4ff55243bf2d732016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-238efca128749a9ad7432016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 10V, Negative-QTOFsplash10-0006-4900000000-01f3d55a8d9b84636f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 20V, Negative-QTOFsplash10-0005-9400000000-dec78c38085ece33408f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 40V, Negative-QTOFsplash10-0005-9100000000-1e624a8a74aa0be27fb52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 10V, Negative-QTOFsplash10-0006-0900000000-91a6d7eda80533c9e0fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 20V, Negative-QTOFsplash10-0007-9800000000-13ac5c9be6e1e9f1338a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-4947d130f0947648d8592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 10V, Positive-QTOFsplash10-0ap4-9300000000-dda58dd73483ccbb233c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-9a67ce8419a78ee15eb12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylhexanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-e8e219fe66e140a203e42021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Sweat
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified254.256 (0-4345.472) nmol/g wet fecesChildren (1 - 13 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified46.228 (0-416.0559) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified115.571 (0-808.998) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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 IDFDB003254
KNApSAcK IDC00007414
Chemspider ID8373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Ethylhexanoic acid
METLIN IDNot Available
PubChem Compound8697
PDB IDNot Available
ChEBI ID89058
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043681
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.