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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:35 UTC

Update Date

2023-02-21 17:26:15 UTC

HMDB ID

HMDB0037890

Secondary Accession Numbers

HMDB37890

Metabolite Identification

Common Name

4-Hexyl-2,5-dimethyloxazole

Description

4-Hexyl-2,5-dimethyloxazole 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. Based on a literature review very few articles have been published on 4-Hexyl-2,5-dimethyloxazole.

Structure

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

HMDB0037890
     RDKit          3D
4-Hexyl-2,5-dimethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0726    0.9033    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.3651   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.0385   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.5274   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.9472   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.3168    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.6354    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.4473    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.7253    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8556    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.1862    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.0252   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2021   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.1324    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.7624    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.1583    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.7262   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.4640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.1472   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8540    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8340   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.9983   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.2840   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.5021   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.4303    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.0419    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.6111    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.3395    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.4613    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.6132   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7992   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -2.9152   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12  7  2  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
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END

HMDB0037890
     RDKit          3D
4-Hexyl-2,5-dimethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0726    0.9033    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.3651   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.0385   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.5274   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.9472   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.3168    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.6354    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.4473    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.7253    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8556    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.1862    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.0252   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2021   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.1324    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.7624    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.1583    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.7262   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.4640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.1472   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8540    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8340   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.9983   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.2840   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.5021   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.4303    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.0419    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.6111    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.3395    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.4613    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.6132   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7992   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -2.9152   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12  7  2  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
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 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      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.516  -3.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.469  -6.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.832  -6.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.661  -4.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.907  -7.015   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.167  -4.537   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   11   13                                                  
CONECT   10    3   12   13                                                  
CONECT   11    8    9   12                                                  
CONECT   12   10   11                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0037890
HETATM    1  C1  UNL     1      -4.073   0.903   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.135   0.365  -0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.789   1.038  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.829   0.527  -1.389  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.648  -0.947  -1.261  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.095  -1.317   0.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.224  -0.635   0.269  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.542   0.447   1.000  1.00  0.00           N  
HETATM    9  C8  UNL     1       2.852   0.725   0.873  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.599   1.856   1.530  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.333  -0.186   0.067  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.406  -1.025  -0.325  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.573  -2.202  -1.249  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.835   0.132   0.809  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.648   1.762   0.137  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.551   1.158   1.502  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.026  -0.726  -0.273  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.537   0.464  -1.500  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.948   2.147  -0.470  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.401   0.854   0.671  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.170   0.834  -2.413  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.178   0.998  -1.186  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.145  -1.284  -1.994  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.587  -1.502  -1.479  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.048  -2.430   0.121  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.819  -1.042   0.871  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.862   2.611   1.842  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.256   2.340   0.755  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.221   1.461   2.348  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.579  -2.613  -1.118  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.518  -1.799  -2.292  1.00  0.00           H  
HETATM   32  H19 UNL     1       1.752  -2.915  -1.117  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   23   24
CONECT    6    7   25   26
CONECT    7    8   12   12
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   27   28   29
CONECT   11   12
CONECT   12   13
CONECT   13   30   31   32
END

HMDB0037890
     RDKit          3D
4-Hexyl-2,5-dimethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0726    0.9033    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.3651   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.0385   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.5274   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.9472   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.3168    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.6354    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.4473    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.7253    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8556    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.1862    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.0252   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2021   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.1324    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.7624    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.1583    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.7262   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.4640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.1472   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8540    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8340   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.9983   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.2840   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.5021   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.4303    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.0419    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.6111    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.3395    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.4613    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.6132   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7992   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -2.9152   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12  7  2  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
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 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

4-hexyl-2,5-dimethyl-1,3-oxazole

Traditional Name

4-hexyl-2,5-dimethyl-1,3-oxazole

CAS Registry Number

20662-86-6

SMILES

CCCCCCC1=C(C)OC(C)=N1

InChI Identifier

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

InChI Key

HMYAUWMKFPILNN-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: HMDB0037890)
Cell membrane (HMDB: HMDB0037890)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037890)

Source

Exogenous

Exogenous (HMDB: HMDB0037890)

Food

Food (HMDB: HMDB0037890)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037890)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	244.00 to 245.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	11.28 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.748 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	4.27	ALOGPS
logP	2.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	1.86	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	53.98 m³·mol⁻¹	ChemAxon
Polarizability	22.86 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]+	143.953	31661259
DarkChem	[M-H]-	142.267	31661259
DeepCCS	[M+H]+	155.32	30932474
DeepCCS	[M-H]-	151.299	30932474
DeepCCS	[M-2H]-	188.847	30932474
DeepCCS	[M+Na]+	164.511	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	151.5	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.	5.76 minutes	32390414
Predicted by Siyang on May 30, 2022	17.2384 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1756.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	581.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	344.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	650.7 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	762.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1468.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.5 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	1600.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	476.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	604.8 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hexyl-2,5-dimethyloxazole	CCCCCCC1=C(C)OC(C)=N1	1549.0	Standard polar	33892256
4-Hexyl-2,5-dimethyloxazole	CCCCCCC1=C(C)OC(C)=N1	1261.3	Standard non polar	33892256
4-Hexyl-2,5-dimethyloxazole	CCCCCCC1=C(C)OC(C)=N1	1296.9	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 - 4-Hexyl-2,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vl-9700000000-4380659dc4eee9173041	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 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 - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOF	splash10-001i-0900000000-4a5e4f136249805a3c25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOF	splash10-001i-6900000000-907abc61af4f43ad8255	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOF	splash10-052f-9000000000-a60f17cfa1c38fe94cd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOF	splash10-001i-0900000000-5a3865b6e9545849f3d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOF	splash10-0019-1900000000-42209c0bcd7e52340e68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOF	splash10-0f6x-9200000000-da3371ff233a939a17ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOF	splash10-001i-0900000000-463dd04e6e84f6c7c33e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOF	splash10-001i-1900000000-9e42fa6b6dc1fd6db41f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOF	splash10-006x-9800000000-7cd3771b967329019921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOF	splash10-001i-0900000000-58c3182457371b6872bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOF	splash10-0007-9300000000-329841a4ac44c1f32d43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOF	splash10-0006-9200000000-4da087f1b3b5b9864bc4	2021-09-22	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

FDB017043

KNApSAcK ID

Not Available

Chemspider ID

498941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

573845

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117771

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 4-Hexyl-2,5-dimethyloxazole (HMDB0037890)

MOL for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

3D MOL for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

3D SDF for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

3D-SDF for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

PDB for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

3D PDB for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

SMILES for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

INCHI for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

Structure for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

3D Structure for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra