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Showing metabocard for 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole (HMDB0037159)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:10 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037159
Secondary Accession Numbers
  • HMDB37159
Metabolite Identification
Common Name2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole
Description2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole is a burnt, cocoa, and corn tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole.
Structure
Data?1563862986
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)


  Mrv0541 05061309362D          

 11 11  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    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
    0.5678    1.9393    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
   -1.1501   -0.7365    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

HMDB0037159
     RDKit          3D
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4775   -1.8589   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.5787    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.4962    0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.7030    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8433    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -0.2623    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.3180    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.0167   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.8865    0.5570 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.6437   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.8128   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.9818   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.7135    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.6980    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.9468    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.8329    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.7941   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.2193   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    0.7205    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.7357    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.8719    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.1120   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.9718   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.7988   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.7097   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.0531   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.8604    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    1.7321   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)


  Mrv0541 05061309362D          

 11 11  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    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
    0.5678    1.9393    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
   -1.1501   -0.7365    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1SC(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

> <INCHI_KEY>
FDOISHJOXPONIV-UHFFFAOYSA-N

> <FORMULA>
C9H17NS

> <MOLECULAR_WEIGHT>
171.303

> <EXACT_MASS>
171.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.614383995297835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6734871769999993

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.292604257237468

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
51.66490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

HMDB0037159
     RDKit          3D
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4775   -1.8589   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.5787    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.4962    0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.7030    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8433    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -0.2623    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.3180    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.0167   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.8865    0.5570 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.6437   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.8128   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.9818   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.7135    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.6980    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.9468    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.8329    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.7941   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.2193   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    0.7205    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.7357    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -0.8719    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.1120   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.9718   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.7988   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.7097   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.0531   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.8604    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    1.7321   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

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      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.773   0.032   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.147  -1.375   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  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    6    9                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    5   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 HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

COMPND    HMDB0037159
HETATM    1  C1  UNL     1       2.478  -1.859  -0.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.643  -0.579   0.216  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.646  -0.496   0.937  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.053   0.703   1.086  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.116   0.843   0.022  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.133  -0.262   0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.860  -0.318   1.375  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.149   0.017  -1.029  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.272   1.887   0.557  1.00  0.00           S  
HETATM   10  C8  UNL     1       2.067   0.644  -0.500  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.561   0.813  -0.526  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.578  -1.982  -1.092  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.960  -2.713   0.426  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.492  -1.698   0.410  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.394   0.947   2.091  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.622   1.833   0.055  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.594   0.794  -0.958  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.615  -1.219  -0.086  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.168   0.720   1.672  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.223  -0.736   2.163  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.820  -0.872   1.249  1.00  0.00           H  
HETATM   22  H11 UNL     1      -4.175   0.112  -0.620  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.942   0.972  -1.567  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.110  -0.799  -1.775  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.611   0.710  -1.511  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.974  -0.053  -1.094  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.925   0.860   0.506  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.769   1.732  -1.117  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    9   15
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25
CONECT   11   26   27   28
END
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SMILES for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

CC(C)CC1SC(C)C(C)=N1
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INCHI for HMDB0037159 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)

InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Isobutyl-4,5-dimethyl-3-thiazolineHMDB
FEMA 3621HMDB
Chemical FormulaC9H17NS
Average Molecular Weight171.303
Monoisotopic Molecular Weight171.108170239
IUPAC Name4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
Traditional Name4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
CAS Registry Number65894-83-9
SMILES
CC(C)CC1SC(C)C(C)=N1
InChI Identifier
InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI KeyFDOISHJOXPONIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketimine
  • Azacycle
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.11ALOGPS
logP2.67ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)5.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.66 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.10531661259
DarkChem[M-H]-135.39731661259
DeepCCS[M+H]+140.68830932474
DeepCCS[M-H]-136.8630932474
DeepCCS[M-2H]-174.38230932474
DeepCCS[M+Na]+150.04430932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.632859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-144.132859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazoleCC(C)CC1SC(C)C(C)=N11612.3Standard polar33892256
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazoleCC(C)CC1SC(C)C(C)=N11173.2Standard non polar33892256
2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazoleCC(C)CC1SC(C)C(C)=N11243.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9400000000-c5b1bc220960a5d85ba62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 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 - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 10V, Positive-QTOFsplash10-00di-1900000000-187d7e92bbca31daaa3a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 20V, Positive-QTOFsplash10-00di-2900000000-7fdd48dd111b3e63f0c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 40V, Positive-QTOFsplash10-0a4i-9000000000-7cc1ebb0f26837c639ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 10V, Negative-QTOFsplash10-0229-3900000000-d9dfaa5b839fcf11b3cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 20V, Negative-QTOFsplash10-00e9-9600000000-975bbee7a83f1cc1db782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 40V, Negative-QTOFsplash10-001i-9100000000-02415e10a51885fa08c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 10V, Negative-QTOFsplash10-00di-0900000000-7ce5bb7da793710ed1612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 20V, Negative-QTOFsplash10-00di-3900000000-cba20f48ee5e5ec748e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 40V, Negative-QTOFsplash10-0bt9-9400000000-b631cf75054efe32d9d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 10V, Positive-QTOFsplash10-00di-0900000000-78af44c2a7e4a0b85d082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 20V, Positive-QTOFsplash10-02h9-4900000000-c2489ac83f94a0a890a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 40V, Positive-QTOFsplash10-00kf-9100000000-4ee4403b38f599da13f42021-09-22Wishart 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 IDFDB016154
KNApSAcK IDNot Available
Chemspider ID3333354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4120025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .