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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:54:55 UTC

Update Date

2023-02-21 17:30:28 UTC

HMDB ID

HMDB0061805

Secondary Accession Numbers

HMDB61805

Metabolite Identification

Common Name

(2S)-2-Ethylhexyl acetate

Description

(2S)-2-Ethylhexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (2S)-2-Ethylhexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061805
     RDKit          3D
(2S)-2-Ethylhexyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7715    0.6484   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.2701    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.2322    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.2016    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3250    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -1.7872    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.4930   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.3455   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3022   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.8301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.7945   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.3664    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2061   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.3892    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6859   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    2.3489    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8101    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.7349   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.7317    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.7644    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6793    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.1283    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.9761    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2692    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5531   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.5675   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.1526   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.4361   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.1356   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    1.6644    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.8721   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1143    0.0754 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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  1
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HMDB0061805
     RDKit          3D
(2S)-2-Ethylhexyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7715    0.6484   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.2701    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.2322    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.2016    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3250    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -1.7872    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.4930   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.3455   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3022   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.8301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.7945   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.3664    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2061   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.3892    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6859   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    2.3489    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8101    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.7349   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.7317    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.7644    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6793    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.1283    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.9761    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2692    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5531   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.5675   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.1526   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.4361   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.1356   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    1.6644    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.8721   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1143    0.0754 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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  1
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055  -0.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -2.723  -2.461   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8   10   12                                                       
CONECT    9    3   11   12                                                  
CONECT   10    5    7    8   13                                             
CONECT   11    9                                                            
CONECT   12    8    9                                                       
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0061805
HETATM    1  C1  UNL     1       3.772   0.648  -0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.072   1.270   1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.560   1.232   0.915  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.095  -0.202   0.790  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.401  -0.325   0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.742  -1.787   0.521  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.111  -2.493  -0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.821   0.346  -0.620  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.195   0.302  -0.898  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.174   0.830  -0.073  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.612   0.795  -0.347  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.748   1.366   0.971  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.706   1.206  -0.343  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.074  -0.389   0.162  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.123   0.686  -0.995  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.368   2.349   1.136  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.354   0.810   2.028  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.347   1.735  -0.043  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.130   1.732   1.800  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.675  -0.764   0.055  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.329  -0.679   1.787  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.820   0.128   1.556  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.829  -1.976   0.536  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.335  -2.269   1.457  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.983  -2.553  -0.601  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.465  -3.568  -0.580  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.449  -2.153  -1.624  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.533   1.436  -0.683  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.302  -0.136  -1.472  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.082   1.664   0.159  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.862   0.872  -1.427  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.109  -0.114   0.075  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    8   22
CONECT    6    7   23   24
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END

HMDB0061805
     RDKit          3D
(2S)-2-Ethylhexyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7715    0.6484   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.2701    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.2322    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.2016    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3250    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -1.7872    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.4930   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.3455   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3022   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.8301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.7945   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.3664    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2061   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.3892    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6859   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    2.3489    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8101    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.7349   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.7317    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.7644    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6793    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.1283    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.9761    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2692    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5531   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.5675   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.1526   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.4361   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.1356   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    1.6644    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.8721   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1143    0.0754 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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  1
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Ethylhexyl acetic acid	Generator

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

(2S)-2-ethylhexyl acetate

Traditional Name

(2S)-2-ethylhexyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@](CC)(CCCC)COC(C)=O

InChI Identifier

InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1

InChI Key

WOYWLLHHWAMFCB-JTQLQIEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061805)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	4.06	ALOGPS
logP	2.95	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	21.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.207	31661259
DarkChem	[M-H]-	140.436	31661259
DeepCCS	[M+H]+	142.759	30932474
DeepCCS	[M-H]-	139.987	30932474
DeepCCS	[M-2H]-	175.914	30932474
DeepCCS	[M+Na]+	151.31	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	145.0	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.08 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3463 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2401.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	573.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	768.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	786.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1506.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1630.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	505.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	470.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Ethylhexyl acetate	[H][C@](CC)(CCCC)COC(C)=O	1457.6	Standard polar	33892256
(2S)-2-Ethylhexyl acetate	[H][C@](CC)(CCCC)COC(C)=O	1158.4	Standard non polar	33892256
(2S)-2-Ethylhexyl acetate	[H][C@](CC)(CCCC)COC(C)=O	1184.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Ethylhexyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9200000000-c74f2bfe41b104177cdc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Ethylhexyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 10V, Positive-QTOF	splash10-0229-0900000000-3915aa403cd623dd45ab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 20V, Positive-QTOF	splash10-03di-5900000000-4ee7a138465741347863	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-09b53255104b6a1f615e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 10V, Negative-QTOF	splash10-00di-3900000000-8e985c45a85118737fef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 20V, Negative-QTOF	splash10-0ab9-9600000000-ce2eae46c1fda072a2df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 40V, Negative-QTOF	splash10-0a4m-9000000000-9100de60e62904cc6fb5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 10V, Negative-QTOF	splash10-00fr-1900000000-e92df5403da6a8315264	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-b196b7ce0b3ab75ee0fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 40V, Negative-QTOF	splash10-0pbc-9300000000-ecd6102b0c3771165012	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 10V, Positive-QTOF	splash10-01q0-9100000000-39c5077133c7f36ccda7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 20V, Positive-QTOF	splash10-0a4l-9000000000-275f382d4a5f4614417a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Ethylhexyl acetate 40V, Positive-QTOF	splash10-0536-9000000000-33c31c3bae0a4f7f701d	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10654786

PDB ID

Not Available

ChEBI ID

88553

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (2S)-2-Ethylhexyl acetate (HMDB0061805)

MOL for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

3D MOL for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

3D SDF for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

3D-SDF for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

PDB for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

3D PDB for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

SMILES for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

INCHI for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

Structure for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

3D Structure for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra