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Showing metabocard for 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole (HMDB0037514)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:45:58 UTC
Update Date2022-03-07 02:55:22 UTC
HMDB IDHMDB0037514
Secondary Accession Numbers
  • HMDB37514
Metabolite Identification
Common Name2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
Description2,5-Dihydro-4,5-dimethyl-2-(1-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-(1-methylpropyl)thiazole is a meaty, spicy, and vegetable tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole.
Structure
Data?1563863043
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)


  Mrv0541 05061309492D          

 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
    0.0059   -1.5764    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
   -1.1501   -0.7365    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
    1.2352    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
  5  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  6  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 HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

HMDB0037514
     RDKit          3D
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6180   -1.1694   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.5194   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.2138    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    0.7172    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    0.5222   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.8955    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.7285    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.1321    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.1182   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.9527   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.5783   -1.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.9549   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.4217   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.6649    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.2590   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.3859   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.1433    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    0.8127    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.4060    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.7527    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.3991   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.2278    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    1.6057    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.8436    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.8632   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -1.3307    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -0.4505   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.7517   -1.2337 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 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
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)


  Mrv0541 05061309492D          

 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
    0.0059   -1.5764    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
   -1.1501   -0.7365    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
    1.2352    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
  5  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  6  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>
HMDB0037514

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1SC(C)C(C)=N1

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

> <INCHI_KEY>
FLBOQJFNAYJWIA-UHFFFAOYSA-N

> <FORMULA>
C9H17NS

> <MOLECULAR_WEIGHT>
171.303

> <EXACT_MASS>
171.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34460299802069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8657916399999994

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.212258808648719

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
51.532700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

HMDB0037514
     RDKit          3D
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6180   -1.1694   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.5194   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.2138    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    0.7172    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    0.5222   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.8955    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.7285    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.1321    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.1182   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.9527   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.5783   -1.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.9549   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.4217   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.6649    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.2590   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.3859   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.1433    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    0.8127    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.4060    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.7527    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.3991   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.2278    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    1.6057    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.8436    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.8632   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -1.3307    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -0.4505   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.7517   -1.2337 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 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
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-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       0.011  -2.943   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      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   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    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    6   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 HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

COMPND    HMDB0037514
HETATM    1  C1  UNL     1       3.618  -1.169  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.320  -0.519  -1.074  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.460  -0.214   0.156  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.242   0.717   1.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.246   0.522  -0.343  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.674   0.895   0.632  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.879   0.729   0.478  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.896   1.132   1.537  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.358   0.118  -0.780  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.375  -0.953  -0.496  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.794  -0.578  -1.391  1.00  0.00           S  
HETATM   12  H1  UNL     1       3.919  -1.955  -1.439  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.453  -0.422  -0.729  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.607  -1.665   0.283  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.735  -1.259  -1.662  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.509   0.386  -1.663  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.227  -1.143   0.673  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.829   0.813   2.058  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.323   0.406   1.078  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.226   1.753   0.598  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.509   1.399  -0.966  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.279   0.228   2.040  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.772   1.606   1.032  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.485   1.844   2.251  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.757   0.863  -1.496  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.177  -1.331   0.547  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.367  -0.450  -0.430  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.412  -1.752  -1.234  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6   11   21
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   22   23   24
CONECT    9   10   11   25
CONECT   10   26   27   28
END
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SMILES for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

CCC(C)C1SC(C)C(C)=N1
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INCHI for HMDB0037514 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

InChI=1S/C9H17NS/c1-5-6(2)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-(2-Butyl)-4,5-dimethyl-3-thiazolineHMDB
FEMA 3619HMDB
Chemical FormulaC9H17NS
Average Molecular Weight171.303
Monoisotopic Molecular Weight171.108170239
IUPAC Name2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name4,5-dimethyl-2-(sec-butyl)-2,5-dihydro-1,3-thiazole
CAS Registry Number65894-82-8
SMILES
CCC(C)C1SC(C)C(C)=N1
InChI Identifier
InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI KeyFLBOQJFNAYJWIA-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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point71.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility7.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.949 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.07ALOGPS
logP2.87ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.53 m³·mol⁻¹ChemAxon
Polarizability20.34 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]+140.68831661259
DarkChem[M-H]-135.73631661259
DeepCCS[M+H]+141.24730932474
DeepCCS[M-H]-137.4230932474
DeepCCS[M-2H]-174.91430932474
DeepCCS[M+Na]+150.57830932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-146.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 4.1 minutes32390414
Predicted by Siyang on May 30, 202217.0446 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.25 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2176.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid644.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid221.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid386.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid167.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid731.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid750.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)128.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1331.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid565.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1507.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate510.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA612.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazoleCCC(C)C1SC(C)C(C)=N11625.2Standard polar33892256
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazoleCCC(C)C1SC(C)C(C)=N11197.4Standard non polar33892256
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazoleCCC(C)C1SC(C)C(C)=N11246.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9500000000-0c462b95972d73e843c42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-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-(1-methylpropyl)thiazole 10V, Positive-QTOFsplash10-00di-3900000000-456705494053ee8f96492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Positive-QTOFsplash10-00di-3900000000-2380194c284da976721d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Positive-QTOFsplash10-0aor-9000000000-27d8e93f69394bff5ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Negative-QTOFsplash10-0229-1900000000-903957013642889ab6b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Negative-QTOFsplash10-00e9-8900000000-33bf662aec92f6facbd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Negative-QTOFsplash10-0uei-9200000000-1da683d60ae90e25976b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Positive-QTOFsplash10-00di-0900000000-2432cc3097e2e34a76472021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Positive-QTOFsplash10-00di-2900000000-d669e0ac5e14bf7e5d8b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Positive-QTOFsplash10-052f-9100000000-5ea82e9c15688b7795412021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Negative-QTOFsplash10-00di-0900000000-eb36bce95656a659f1d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Negative-QTOFsplash10-0kmi-5900000000-267b81c0f19bcbcde32f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Negative-QTOFsplash10-0bt9-7900000000-61ea07bbb66df8bc8a2e2021-09-25Wishart 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 IDFDB016593
KNApSAcK IDNot Available
Chemspider ID4515079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362564
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037131
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.. .