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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:23 UTC

Update Date

2023-02-21 17:26:14 UTC

HMDB ID

HMDB0037886

Secondary Accession Numbers

HMDB37886

Metabolite Identification

Common Name

2-Butyl-4-ethyl-5-methyloxazole

Description

2-Butyl-4-ethyl-5-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-4-ethyl-5-methyloxazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-butyl-4-ethyl-5-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-4-ethyl-5-methyloxazole.

Structure

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

HMDB0037886
     RDKit          3D
2-Butyl-4-ethyl-5-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3227    0.8354    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.4556   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.4055   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.6021    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.6262    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.1023   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.1954   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.3778   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.3919   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -1.1553    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.8310    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3760    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.3640    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.5306    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    1.9549    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.1836   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.5604   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    1.4144   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0299   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.5991   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.3800    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.8990   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4531   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.9560    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.6628   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    2.2787   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.2675    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.8569    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.9395    0.5210 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
 10 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
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0037886
     RDKit          3D
2-Butyl-4-ethyl-5-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3227    0.8354    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.4556   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.4055   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.6021    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.6262    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.1023   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.1954   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.3778   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.3919   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -1.1553    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.8310    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3760    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.3640    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.5306    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    1.9549    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.1836   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.5604   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    1.4144   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0299   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.5991   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.3800    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.8990   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4531   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.9560    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.6628   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    2.2787   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.2675    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.8569    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.9395    0.5210 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
 10 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
  9 24  1  0
  9 25  1  0
  9 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      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.830  -0.290   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   12                                                  
CONECT    9    5    8   11                                                  
CONECT   10    7   11   12                                                  
CONECT   11    9   10                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037886
HETATM    1  C1  UNL     1       4.323   0.835   0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.734   0.456  -0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.244   0.405  -0.802  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.736  -0.602   0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.272  -0.626   0.150  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.531   0.102  -0.629  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.814  -0.195  -0.373  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.037   0.378  -1.002  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.709   1.392  -0.082  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.768  -1.155   0.616  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.918  -1.831   1.267  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.498  -1.376   0.890  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.895   0.364   1.405  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.411   0.531   0.524  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.357   1.955   0.628  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.122   1.184  -1.542  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.119  -0.560  -1.070  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.788   1.414  -0.658  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.944   0.030  -1.821  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.104  -1.599  -0.148  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.034  -0.380   1.221  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.849   0.899  -1.949  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.756  -0.453  -1.160  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.852   0.956   0.914  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.665   1.663  -0.547  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.046   2.279  -0.029  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.222  -1.267   2.167  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.675  -2.857   1.594  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.746  -1.939   0.521  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   10   10
CONECT    8    9   22   23
CONECT    9   24   25   26
CONECT   10   11   12
CONECT   11   27   28   29
END

HMDB0037886
     RDKit          3D
2-Butyl-4-ethyl-5-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3227    0.8354    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.4556   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.4055   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.6021    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.6262    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.1023   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.1954   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.3778   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.3919   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -1.1553    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.8310    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3760    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.3640    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.5306    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    1.9549    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.1836   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.5604   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    1.4144   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0299   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -1.5991   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.3800    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.8990   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4531   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.9560    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.6628   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    2.2787   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -1.2675    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.8569    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.9395    0.5210 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
 10 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
  9 24  1  0
  9 25  1  0
  9 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-4-ethyl-5-methyl-1,3-oxazole

Traditional Name

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

CAS Registry Number

84028-03-5

SMILES

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

InChI Identifier

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

InChI Key

PGYVZKVDXNIABS-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: HMDB0037886)
Cell membrane (HMDB: HMDB0037886)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037886)

Source

Exogenous

Food

Food (HMDB: HMDB0037886)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Endogenous

Plant

Theobroma cacao (HMDB: HMDB0037886)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037886)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	223.00 to 224.00 °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	2.66	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	1.74	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	49.41 m³·mol⁻¹	ChemAxon
Polarizability	20.73 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]+	137.218	31661259
DarkChem	[M-H]-	137.825	31661259
DeepCCS	[M+H]+	146.294	30932474
DeepCCS	[M-H]-	142.803	30932474
DeepCCS	[M-2H]-	180.083	30932474
DeepCCS	[M+Na]+	155.54	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-4-ethyl-5-methyloxazole	CCCCC1=NC(CC)=C(C)O1	1435.0	Standard polar	33892256
2-Butyl-4-ethyl-5-methyloxazole	CCCCC1=NC(CC)=C(C)O1	1162.1	Standard non polar	33892256
2-Butyl-4-ethyl-5-methyloxazole	CCCCC1=NC(CC)=C(C)O1	1175.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole EI-B (Non-derivatized)	splash10-00or-4900000000-9231559364b03e22fc07	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole EI-B (Non-derivatized)	splash10-00or-4900000000-9231559364b03e22fc07	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbc-8900000000-49c08620608652cd65b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-4-ethyl-5-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-4-ethyl-5-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-4-ethyl-5-methyloxazole 10V, Positive-QTOF	splash10-014i-0900000000-2646431694a2e25c5d5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 20V, Positive-QTOF	splash10-014i-6900000000-98cd75e233e7ab62682c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 40V, Positive-QTOF	splash10-014l-9000000000-a813accb50c897f80d8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 10V, Negative-QTOF	splash10-014i-3900000000-e9e38f9771952b119bb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 20V, Negative-QTOF	splash10-01b9-2900000000-efe4f9ff486cf12772a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 40V, Negative-QTOF	splash10-0udi-9200000000-ac0b6978cda13fe7953d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 10V, Positive-QTOF	splash10-014i-0900000000-c3170f784d694bf24cf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 20V, Positive-QTOF	splash10-014i-5900000000-ea349b34bad62f4eecfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 40V, Positive-QTOF	splash10-066r-9000000000-6699b5e0db82af1e3f76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-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-4-ethyl-5-methyloxazole 20V, Negative-QTOF	splash10-014i-9800000000-27f68dde2dc77b3e6e3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-4-ethyl-5-methyloxazole 40V, Negative-QTOF	splash10-06dm-9300000000-b8508c68b17dd2bc0c20	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

FDB017039

KNApSAcK ID

Not Available

Chemspider ID

504767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

580707

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117801

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-ethyl-5-methyloxazole (HMDB0037886)

MOL for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

3D MOL for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

3D SDF for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

3D-SDF for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

PDB for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

3D PDB for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

SMILES for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

INCHI for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

Structure for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

3D Structure for HMDB0037886 (2-Butyl-4-ethyl-5-methyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra