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Showing metabocard for 5-Butyl-2-ethyloxazole (HMDB0037862)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:10 UTC
Update Date2023-02-21 17:26:08 UTC
HMDB IDHMDB0037862
Secondary Accession Numbers
  • HMDB37862
Metabolite Identification
Common Name5-Butyl-2-ethyloxazole
Description5-Butyl-2-ethyloxazole belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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 5-Butyl-2-ethyloxazole.
Structure
Data?1677000367
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037862 (5-Butyl-2-ethyloxazole)


  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037862 (5-Butyl-2-ethyloxazole)

HMDB0037862
     RDKit          3D
5-Butyl-2-ethyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.0453   -0.3837    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.8262   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7106   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.6833    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.6640    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.4742    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.5392    1.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.7575    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.9006   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.4796   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.8242   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.8225    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.8022    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.7154    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.9136   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.3052   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.0274   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.3990    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.0892    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.3471   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.3092    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.5585   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.2865    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -1.1122   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.3893   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.9777   -0.0257 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  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0037862 (5-Butyl-2-ethyloxazole)


  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037862

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CN=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3

> <INCHI_KEY>
KXXJEDOBYWNPME-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6519410367326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-butyl-2-ethyl-1,3-oxazole

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.349958826333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.896020054739693

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
44.710699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-2-ethyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037862 (5-Butyl-2-ethyloxazole)

HMDB0037862
     RDKit          3D
5-Butyl-2-ethyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.0453   -0.3837    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.8262   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7106   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.6833    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.6640    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.4742    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.5392    1.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.7575    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.9006   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.4796   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.8242   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.8225    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.8022    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.7154    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.9136   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.3052   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.0274   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.3990    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.0892    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.3471   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.3092    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.5585   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.2865    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -1.1122   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.3893   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.9777   -0.0257 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  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0037862 (5-Butyl-2-ethyloxazole)

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       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   4.390   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8   10                                                       
CONECT    8    6    7   11                                                  
CONECT    9    4   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037862 (5-Butyl-2-ethyloxazole)

COMPND    HMDB0037862
HETATM    1  C1  UNL     1      -4.045  -0.384   0.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.098  -0.826  -0.748  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.650  -0.711  -0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.247   0.683   0.008  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.189   0.664   0.394  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.698   0.474   1.666  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.038   0.539   1.511  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.334   0.757   0.211  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.666   0.901  -0.430  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.154  -0.480  -0.875  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.184   0.824  -0.416  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.038  -0.822   0.112  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.726  -0.802   1.315  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.176   0.715   0.372  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.286  -1.914  -0.936  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.308  -0.305  -1.691  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.047  -1.027  -1.228  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.432  -1.399   0.492  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.892   1.089   0.814  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.360   1.347  -0.892  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.165   0.309   2.591  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.635   1.558  -1.312  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.438   1.286   0.285  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.261  -1.112  -1.143  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.863  -0.389  -1.698  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.682  -0.978  -0.026  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8
CONECT    8    9   11
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0037862 (5-Butyl-2-ethyloxazole)

CCCCC1=CN=C(CC)O1
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INCHI for HMDB0037862 (5-Butyl-2-ethyloxazole)

InChI=1S/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name5-butyl-2-ethyl-1,3-oxazole
Traditional Name5-butyl-2-ethyl-1,3-oxazole
CAS Registry Number77311-04-7
SMILES
CCCCC1=CN=C(CC)O1
InChI Identifier
InChI=1S/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3
InChI KeyKXXJEDOBYWNPME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,5-disubstituted oxazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility117.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP3.47ALOGPS
logP2.35ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.71 m³·mol⁻¹ChemAxon
Polarizability18.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.79931661259
DarkChem[M-H]-133.66831661259
DeepCCS[M+H]+140.38930932474
DeepCCS[M-H]-137.45430932474
DeepCCS[M-2H]-174.4830932474
DeepCCS[M+Na]+149.54930932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-138.932859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Butyl-2-ethyloxazoleCCCCC1=CN=C(CC)O11426.3Standard polar33892256
5-Butyl-2-ethyloxazoleCCCCC1=CN=C(CC)O11103.2Standard non polar33892256
5-Butyl-2-ethyloxazoleCCCCC1=CN=C(CC)O11110.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-2-ethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tc-9600000000-a28f807660bfdcee0f682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-2-ethyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-2-ethyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 10V, Positive-QTOFsplash10-0udi-0900000000-2b88433b7af9ffbc4df82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 20V, Positive-QTOFsplash10-0udl-9800000000-dec110b7c9b0015b71512016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 40V, Positive-QTOFsplash10-0f6x-9000000000-035a982f2cabad8574122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 10V, Negative-QTOFsplash10-0udi-2900000000-7bbea2d1b3fb997c80382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 20V, Negative-QTOFsplash10-0gb9-9600000000-16ce1e94bff94dad13c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 40V, Negative-QTOFsplash10-0udi-9100000000-e59fd842a417e8be1ffb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 10V, Negative-QTOFsplash10-0udi-0900000000-5b91114f7b3c03540b812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 20V, Negative-QTOFsplash10-0udi-7900000000-2cbca7e120c6a425b22e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 40V, Negative-QTOFsplash10-00kf-9100000000-00d11c004f3709fdb7322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 10V, Positive-QTOFsplash10-0udi-1900000000-6686122990c1fb68ce422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 20V, Positive-QTOFsplash10-0w2d-8900000000-d90eada3d56d8cfce01f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-2-ethyloxazole 40V, Positive-QTOFsplash10-001v-9000000000-d3658e075ef63e27002e2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017015
KNApSAcK IDNot Available
Chemspider ID30777207
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86003245
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .