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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:17 UTC

Update Date

2023-02-21 17:26:14 UTC

HMDB ID

HMDB0037884

Secondary Accession Numbers

HMDB37884

Metabolite Identification

Common Name

2-Butyl-5-ethyl-4-methyloxazole

Description

2-Butyl-5-ethyl-4-methyloxazole 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-5-ethyl-4-methyloxazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-butyl-5-ethyl-4-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Butyl-5-ethyl-4-methyloxazole.

Structure

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

HMDB0037884
     RDKit          3D
2-Butyl-5-ethyl-4-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4029    0.3854    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.8218   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.0057    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.1632   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.0269   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0548    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.7866   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.6569    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.4397   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.1713   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    1.7886    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.8521   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.2226   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6687    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1727    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.7602   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.7215    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.8918   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.2277    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.1174   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2582   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.6475   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.3759    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.7238    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.5500   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0167   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.0433    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.6356    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.2157   -0.1936 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
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0037884
     RDKit          3D
2-Butyl-5-ethyl-4-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4029    0.3854    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.8218   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.0057    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.1632   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.0269   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0548    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.7866   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.6569    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.4397   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.1713   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    1.7886    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.8521   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.2226   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6687    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1727    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.7602   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.7215    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.8918   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.2277    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.1174   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2582   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.6475   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.3759    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.7238    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.5500   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0167   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.0433    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.6356    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.2157   -0.1936 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
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    7   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037884
HETATM    1  C1  UNL     1       4.403   0.385   0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.906  -0.822  -0.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.418  -1.006   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.661   0.163  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.201  -0.027  -0.460  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.507  -1.055   0.042  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.818  -0.787  -0.100  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.941  -1.657   0.321  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.885   0.440  -0.706  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.136   1.171  -1.076  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.789   1.789   0.144  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.657   0.852  -0.900  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.483   1.223  -0.040  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.785   0.669   1.567  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.423   0.173   1.068  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.254  -0.760  -1.090  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.406  -1.721   0.413  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.160  -1.892  -0.575  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.108  -1.228   1.080  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.913   1.117  -0.061  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.920   0.258  -1.616  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.767  -1.648  -0.434  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.331  -1.376   1.334  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.630  -2.724   0.401  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.849   0.550  -1.629  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.858   2.017  -1.753  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.932   1.043   0.955  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.186   2.636   0.533  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.755   2.216  -0.194  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    6   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   22   23   24
CONECT    9   10   12
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0037884
     RDKit          3D
2-Butyl-5-ethyl-4-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4029    0.3854    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.8218   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.0057    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.1632   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.0269   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0548    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.7866   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.6569    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.4397   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.1713   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    1.7886    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.8521   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.2226   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6687    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1727    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.7602   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.7215    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.8918   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.2277    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.1174   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2582   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.6475   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.3759    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.7238    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.5500   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0167   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.0433    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.6356    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.2157   -0.1936 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
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇NO

Average Molecular Weight

167.2481

Monoisotopic Molecular Weight

167.131014171

IUPAC Name

2-butyl-5-ethyl-4-methyl-1,3-oxazole

Traditional Name

2-butyl-5-ethyl-4-methyl-1,3-oxazole

CAS Registry Number

84028-02-4

SMILES

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

InChI Identifier

InChI=1S/C10H17NO/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3

InChI Key

WNOQXIPJLNOPEB-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: HMDB0037884)
Cell membrane (HMDB: HMDB0037884)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037884)

Source

Exogenous

Exogenous (HMDB: HMDB0037884)

Food

Food (HMDB: HMDB0037884)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Endogenous

Plant

Theobroma cacao (HMDB: HMDB0037884)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037884)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 239 °C	Not Available
Boiling Point	229.00 to 230.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	34.57 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.216 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.83	ALOGPS
logP	2.48	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	1.73	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	4	ChemAxon
Refractivity	49.3 m³·mol⁻¹	ChemAxon
Polarizability	20.81 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]+	138.36	31661259
DarkChem	[M-H]-	137.637	31661259
DeepCCS	[M+H]+	147.328	30932474
DeepCCS	[M-H]-	143.923	30932474
DeepCCS	[M-2H]-	181.128	30932474
DeepCCS	[M+Na]+	156.531	30932474
AllCCS	[M+H]+	139.8	32859911
AllCCS	[M+H-H2O]+	135.6	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	142.8	32859911
AllCCS	[M+Na-2H]-	144.3	32859911
AllCCS	[M+HCOO]-	145.9	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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1321 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1679.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	617.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	227.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	383.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	626.0 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	710.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1390.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.3 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	1555.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	463.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	578.4 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-5-ethyl-4-methyloxazole	CCCCC1=NC(C)=C(CC)O1	1432.3	Standard polar	33892256
2-Butyl-5-ethyl-4-methyloxazole	CCCCC1=NC(C)=C(CC)O1	1161.3	Standard non polar	33892256
2-Butyl-5-ethyl-4-methyloxazole	CCCCC1=NC(C)=C(CC)O1	1181.5	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-5-ethyl-4-methyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbc-9800000000-a4e58692c15549835d02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 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-5-ethyl-4-methyloxazole 10V, Positive-QTOF	splash10-014i-0900000000-1526ba3795acdf47a66c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 20V, Positive-QTOF	splash10-014i-6900000000-a5366926787f6b5be49f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 40V, Positive-QTOF	splash10-014i-9000000000-17d792e4ed7f34d19a33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 10V, Negative-QTOF	splash10-014i-1900000000-2bc589fb50e03afab9f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 20V, Negative-QTOF	splash10-03xr-2900000000-2a649449153e939df553	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 40V, Negative-QTOF	splash10-0006-9300000000-490d12b1d1246839f3f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 10V, Negative-QTOF	splash10-014i-0900000000-71a861186ef7b1738268	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 20V, Negative-QTOF	splash10-014i-2900000000-34ad577654f994702cf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 40V, Negative-QTOF	splash10-01bc-9400000000-e77d5ebbeae4c3fac42e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 10V, Positive-QTOF	splash10-014i-1900000000-7341d9f41d3605a49735	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 20V, Positive-QTOF	splash10-066r-7900000000-507f3428d8033c7c1850	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methyloxazole 40V, Positive-QTOF	splash10-014l-9200000000-5be4413e6c436df2933e	2021-09-23	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

FDB017037

KNApSAcK ID

Not Available

Chemspider ID

504482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

580388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117831

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-5-ethyl-4-methyloxazole (HMDB0037884)

MOL for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

3D MOL for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

3D SDF for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

3D-SDF for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

PDB for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

3D PDB for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

SMILES for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

INCHI for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

Structure for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

3D Structure for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra