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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:38 UTC

Update Date

2023-02-21 17:26:16 UTC

HMDB ID

HMDB0037891

Secondary Accession Numbers

HMDB37891

Metabolite Identification

Common Name

2-Butyl-4,5-diethyloxazole

Description

2-Butyl-4,5-diethyloxazole belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 2-Butyl-4,5-diethyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2-butyl-4,5-diethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Butyl-4,5-diethyloxazole.

Structure

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

HMDB0037891
     RDKit          3D
2-Butyl-4,5-diethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.1093   -1.1062   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.0756   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.3418   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.8745    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.5174    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.7137    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.6428    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.8655    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.7668    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.6830    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.2109    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.7429    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.3392    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.0728   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -1.1954   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -1.0260    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6489    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.7464   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -0.9046   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.0306    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.4628    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.4794   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.5326    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.4101   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.2510   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.4492    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.8299    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.9201    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.0712   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.1619   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    3.1928    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.0119    1.0925 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0037891
     RDKit          3D
2-Butyl-4,5-diethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.1093   -1.1062   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.0756   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.3418   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.8745    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.5174    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.7137    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.6428    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.8655    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.7668    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.6830    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.2109    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.7429    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.3392    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.0728   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -1.1954   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -1.0260    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6489    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.7464   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -0.9046   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.0306    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.4628    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.4794   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.5326    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.4101   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.2510   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.4492    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.8299    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.9201    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.0712   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.1619   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    3.1928    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.0119    1.0925 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

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      -4.584  -2.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.090   3.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4    8                                                       
CONECT    8    7   11                                                       
CONECT    9    5   10   12                                                  
CONECT   10    6    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0037891
HETATM    1  C1  UNL     1       5.109  -1.106  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.180   0.076  -0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.730  -0.342  -0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.850   0.874   0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.409   0.517   0.096  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.069  -0.714   0.054  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.435  -0.643   0.108  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.223  -1.865   0.080  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.678  -1.767   0.178  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.739   0.683   0.183  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.123   1.211   0.258  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.988   2.743   0.350  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.606   1.339   0.173  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.555  -2.073  -0.014  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.604  -1.195  -1.141  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.895  -1.026   0.650  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.372   0.649   0.874  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.412   0.746  -0.903  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.431  -0.905  -0.937  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.583  -1.031   0.826  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.081   1.463   0.953  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.013   1.479  -0.855  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.851  -2.533   0.898  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.962  -2.410  -0.872  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.214  -1.251  -0.611  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.968  -1.449   1.221  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.074  -2.830   0.140  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.681   0.920   1.144  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.682   1.071  -0.711  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.763   3.162  -0.654  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.967   3.193   0.647  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.202   3.012   1.093  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8   10   10
CONECT    8    9   23   24
CONECT    9   25   26   27
CONECT   10   11   13
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0037891
     RDKit          3D
2-Butyl-4,5-diethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
    5.1093   -1.1062   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.0756   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.3418   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.8745    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.5174    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.7137    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.6428    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.8655    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.7668    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.6830    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.2109    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.7429    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.3392    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.0728   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -1.1954   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -1.0260    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6489    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.7464   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -0.9046   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.0306    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    1.4628    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.4794   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.5326    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.4101   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.2510   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.4492    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.8299    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.9201    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.0712   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.1619   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    3.1928    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.0119    1.0925 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₉NO

Average Molecular Weight

181.2747

Monoisotopic Molecular Weight

181.146664235

IUPAC Name

2-butyl-4,5-diethyl-1,3-oxazole

Traditional Name

2-butyl-4,5-diethyl-1,3-oxazole

CAS Registry Number

Not Available

SMILES

CCCCC1=NC(CC)=C(CC)O1

InChI Identifier

InChI=1S/C11H19NO/c1-4-7-8-11-12-9(5-2)10(6-3)13-11/h4-8H2,1-3H3

InChI Key

LVIUUUNWXOKYDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

2,4,5-trisubstituted oxazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-oxazole
Heteroaromatic compound
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037891)
Cell membrane (HMDB: HMDB0037891)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037891)

Source

Exogenous

Food

Food (HMDB: HMDB0037891)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Endogenous

Plant

Plant (HMDB: HMDB0037891)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037891)

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	0.077 g/L	ALOGPS
logP	4.49	ALOGPS
logP	3.18	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.93 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	1	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]+	141.676	31661259
DarkChem	[M-H]-	141.998	31661259
DeepCCS	[M+H]+	150.282	30932474
DeepCCS	[M-H]-	146.684	30932474
DeepCCS	[M-2H]-	183.913	30932474
DeepCCS	[M+Na]+	159.396	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.9	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-4,5-diethyloxazole	CCCCC1=NC(CC)=C(CC)O1	1510.2	Standard polar	33892256
2-Butyl-4,5-diethyloxazole	CCCCC1=NC(CC)=C(CC)O1	1250.7	Standard non polar	33892256
2-Butyl-4,5-diethyloxazole	CCCCC1=NC(CC)=C(CC)O1	1248.5	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 - 2-Butyl-4,5-diethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvl-7900000000-7d26fe30b88e5febbb37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4,5-diethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4,5-diethyloxazole 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 - 2-Butyl-4,5-diethyloxazole 10V, Positive-QTOF	splash10-001i-0900000000-67a6392c82b8ff2f98b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 20V, Positive-QTOF	splash10-001i-6900000000-aed7de594a5da177fde3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 40V, Positive-QTOF	splash10-052f-9000000000-b740164eac08f71a95de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 10V, Negative-QTOF	splash10-001i-1900000000-0047a8f61a7b5880c316	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 20V, Negative-QTOF	splash10-0f89-1900000000-144cd411409109bfa01a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 40V, Negative-QTOF	splash10-0zfr-9500000000-36f6bf833915def5b998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 10V, Negative-QTOF	splash10-001i-0900000000-463dd04e6e84f6c7c33e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 20V, Negative-QTOF	splash10-001i-1900000000-782a95730fd896b3db98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 40V, Negative-QTOF	splash10-0ab9-8900000000-e281e2bc197f2c1bb9bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 10V, Positive-QTOF	splash10-001i-0900000000-016b2d7221680eab0632	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 20V, Positive-QTOF	splash10-001i-2900000000-206cc8513fb06627b10d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4,5-diethyloxazole 40V, Positive-QTOF	splash10-052o-9300000000-832b88f0c6223e0cc302	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

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017044

KNApSAcK ID

Not Available

Chemspider ID

458438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

525778

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Butyl-4,5-diethyloxazole (HMDB0037891)

MOL for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

3D MOL for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

3D SDF for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

3D-SDF for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

PDB for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

3D PDB for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

SMILES for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

INCHI for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

Structure for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

3D Structure for HMDB0037891 (2-Butyl-4,5-diethyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra