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Showing metabocard for 2,4-Dimethyl-5-propyloxazole (HMDB0037868)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:07:27 UTC
Update Date2023-02-21 17:26:09 UTC
HMDB IDHMDB0037868
Secondary Accession Numbers
  • HMDB37868
Metabolite Identification
Common Name2,4-Dimethyl-5-propyloxazole
Description2,4-Dimethyl-5-propyloxazole 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. 2,4-Dimethyl-5-propyloxazole has been detected, but not quantified in, a few different foods, such as crustaceans, nuts, and potatos (Solanum tuberosum). This could make 2,4-dimethyl-5-propyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethyl-5-propyloxazole.
Structure
Data?1677000369
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)


  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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
    0.1553   -0.1553    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
    0.9803   -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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

HMDB0037868
     RDKit          3D
2,4-Dimethyl-5-propyloxazole
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7009    1.0933   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    0.7490   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2570    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.0525    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.7266    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.2528    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.8288    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.9223    0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -1.1229    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.2725   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.5607   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    1.7563   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    0.1233   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.6763   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.0246   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.6549    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.0339    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.4277    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.3949    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.0041    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -3.1525   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.0564   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -2.6262   -0.4865 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
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)


  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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
    0.1553   -0.1553    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
    0.9803   -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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(C)N=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3

> <INCHI_KEY>
PSGAPKDEFJWSNU-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.627414845576276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-5-propyl-1,3-oxazole

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.3362244833333334

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8520253386189827

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
40.0743

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5-propyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

HMDB0037868
     RDKit          3D
2,4-Dimethyl-5-propyloxazole
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7009    1.0933   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    0.7490   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2570    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.0525    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.7266    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.2528    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.8288    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.9223    0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -1.1229    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.2725   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.5607   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    1.7563   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    0.1233   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.6763   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.0246   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.6549    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.0339    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.4277    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.3949    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.0041    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -3.1525   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.0564   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -2.6262   -0.4865 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
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   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  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    8    9                                                  
CONECT    7    3    9   10                                                  
CONECT    8    5    6   10                                                  
CONECT    9    6    7                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

COMPND    HMDB0037868
HETATM    1  C1  UNL     1       2.701   1.093  -1.853  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.311   0.749  -1.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.395   0.257   0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.017  -0.052   0.521  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.724   0.727   1.301  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.920   0.253   1.537  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.025   0.829   2.371  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.962  -0.922   0.845  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.796  -1.123   0.214  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.421  -2.272  -0.642  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.316   1.561  -1.032  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.649   1.756  -2.740  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.163   0.123  -2.156  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.705   1.676  -1.422  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.806  -0.025  -1.932  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.998  -0.655   0.197  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.836   1.034   0.768  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.704   1.428   1.756  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.547   1.395   3.187  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.606   0.004   2.847  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.073  -3.152  -0.361  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.691  -2.056  -1.686  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.606  -2.626  -0.486  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    9    9
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19   20
CONECT    8    9
CONECT    9   10
CONECT   10   21   22   23
END
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SMILES for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

CCCC1=C(C)N=C(C)O1
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INCHI for HMDB0037868 (2,4-Dimethyl-5-propyloxazole)

InChI=1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H13NO
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
IUPAC Name2,4-dimethyl-5-propyl-1,3-oxazole
Traditional Name2,4-dimethyl-5-propyl-1,3-oxazole
CAS Registry Number84027-86-1
SMILES
CCCC1=C(C)N=C(C)O1
InChI Identifier
InChI=1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3
InChI KeyPSGAPKDEFJWSNU-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,4,5-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point190.00 to 191.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility317.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.225 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.17 g/LALOGPS
logP2.63ALOGPS
logP1.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)1.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.07 m³·mol⁻¹ChemAxon
Polarizability16.63 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]+128.72631661259
DarkChem[M-H]-128.531661259
DeepCCS[M+H]+137.49730932474
DeepCCS[M-H]-134.71630932474
DeepCCS[M-2H]-171.52730932474
DeepCCS[M+Na]+146.63230932474
AllCCS[M+H]+129.732859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-5-propyloxazoleCCCC1=C(C)N=C(C)O11275.3Standard polar33892256
2,4-Dimethyl-5-propyloxazoleCCCC1=C(C)N=C(C)O1991.6Standard non polar33892256
2,4-Dimethyl-5-propyloxazoleCCCC1=C(C)N=C(C)O11003.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-5-propyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-6900000000-fac902926acd274709212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-5-propyloxazole 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 - 2,4-Dimethyl-5-propyloxazole 10V, Positive-QTOFsplash10-0006-0900000000-b8c0c08e5957f29e06782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 20V, Positive-QTOFsplash10-0006-7900000000-fd7c126c7cfc4b70c8672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 40V, Positive-QTOFsplash10-0fb9-9000000000-966f54483156d10a79462016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 10V, Negative-QTOFsplash10-000i-3900000000-e76f159e213dca09b5dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 20V, Negative-QTOFsplash10-014r-9500000000-25435d54264a02d0f21a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 40V, Negative-QTOFsplash10-0006-9100000000-6ab4adc9b907f0aa77712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 10V, Positive-QTOFsplash10-0006-0900000000-ae0aee47ed08906ca1852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 20V, Positive-QTOFsplash10-01ow-9500000000-3fac41692216d54d1ad62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 40V, Positive-QTOFsplash10-0pxu-9000000000-e1f90c126357934cb6772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 10V, Negative-QTOFsplash10-000i-0900000000-dc34df5cabd58084e0ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 20V, Negative-QTOFsplash10-000i-9800000000-c3f554c3fbdb532d677b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-5-propyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-1d0294411c42ecadaed52021-09-22Wishart 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 IDFDB017021
KNApSAcK IDNot Available
Chemspider ID458434
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525774
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118511
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.. .