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Showing metabocard for S-(3-Methyl-2-butenyl) 2-methylpropanethioate (HMDB0031699)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:54 UTC
Update Date2023-02-21 17:21:12 UTC
HMDB IDHMDB0031699
Secondary Accession Numbers
  • HMDB31699
Metabolite Identification
Common NameS-(3-Methyl-2-butenyl) 2-methylpropanethioate
DescriptionS-(3-Methyl-2-butenyl) 2-methylpropanethioate, also known as S-prenyl thioisobutyrate, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). Based on a literature review very few articles have been published on S-(3-Methyl-2-butenyl) 2-methylpropanethioate.
Structure
Data?1677000072
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)


  Mrv0541 05061306052D          

 11 10  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

HMDB0031699
     RDKit          3D
S-(3-Methyl-2-butenyl) 2-methylpropanethioate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7984   -0.4616    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.1650    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.5785   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -0.5630   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -0.2827   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.7064   -0.9052 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.2547    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3858    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.4221    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.4563    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.9003   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.4776    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.1898    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.8440    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    0.6342   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.0076   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5797   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.1008    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.2553   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.2355   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.2950    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.1444    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.0498    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.2072    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1225   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.8578   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    1.1287   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)


  Mrv0541 05061306052D          

 11 10  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031699

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)SCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3

> <INCHI_KEY>
GZNOAIURTRJISH-UHFFFAOYSA-N

> <FORMULA>
C9H16OS

> <MOLECULAR_WEIGHT>
172.288

> <EXACT_MASS>
172.092185824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.673120348881277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.1781680993333334

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.096151479775778

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.07730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

HMDB0031699
     RDKit          3D
S-(3-Methyl-2-butenyl) 2-methylpropanethioate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.7984   -0.4616    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.1650    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.5785   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -0.5630   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -0.2827   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.7064   -0.9052 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.2547    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.3858    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.4221    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.4563    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.9003   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.4776    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.1898    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.8440    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    0.6342   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.0076   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.5797   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.1008    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.2553   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.2355   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.2950    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.1444    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.0498    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.2072    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1225   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.8578   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    1.1287   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

COMPND    HMDB0031699
HETATM    1  C1  UNL     1      -3.798  -0.462   1.270  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.004  -0.165   0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.670   0.579  -1.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.749  -0.563  -0.048  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.939  -0.283  -1.257  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.533   0.706  -0.905  1.00  0.00           S  
HETATM    7  C6  UNL     1       1.666  -0.255   0.111  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.370  -1.386   0.445  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.939   0.422   0.491  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.848  -0.456   1.298  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.609   0.900  -0.764  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.937   0.478   1.870  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.307  -1.190   1.930  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.802  -0.844   1.022  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.753   0.634  -0.880  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.531   0.008  -2.037  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.191   1.580  -1.117  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.290  -1.101   0.763  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.627  -1.255  -1.692  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.509   0.236  -2.036  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.660   1.295   1.152  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.212  -1.144   1.925  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.552  -1.050   0.680  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.460   0.207   1.955  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.496   0.122  -1.550  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.083   1.858  -1.050  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.681   1.129  -0.537  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   21
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

CC(C)C(=O)SCC=C(C)C
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INCHI for HMDB0031699 (S-(3-Methyl-2-butenyl) 2-methylpropanethioate)

InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-(3-Methyl-2-butenyl) 2-methylpropanethioic acidGenerator
S-Prenyl thioisobutyrateHMDB
2-Methyl-1-[(3-methylbut-2-en-1-yl)sulphanyl]propan-1-oneHMDB
Chemical FormulaC9H16OS
Average Molecular Weight172.288
Monoisotopic Molecular Weight172.092185824
IUPAC Name2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
Traditional Name2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
CAS Registry Number53626-94-1
SMILES
CC(C)C(=O)SCC=C(C)C
InChI Identifier
InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChI KeyGZNOAIURTRJISH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility185.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.510 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.07ALOGPS
logP3.18ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.08 m³·mol⁻¹ChemAxon
Polarizability20.67 ųChemAxon
Number of Rings0ChemAxon
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]+142.14731661259
DarkChem[M-H]-135.41531661259
DeepCCS[M+H]+141.47230932474
DeepCCS[M-H]-138.75930932474
DeepCCS[M-2H]-175.07530932474
DeepCCS[M+Na]+150.55230932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(3-Methyl-2-butenyl) 2-methylpropanethioateCC(C)C(=O)SCC=C(C)C1630.1Standard polar33892256
S-(3-Methyl-2-butenyl) 2-methylpropanethioateCC(C)C(=O)SCC=C(C)C1226.2Standard non polar33892256
S-(3-Methyl-2-butenyl) 2-methylpropanethioateCC(C)C(=O)SCC=C(C)C1241.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9200000000-e1c51dee87bcb6cabd392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 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 - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Positive-QTOFsplash10-0fk9-3900000000-ac8df960bec2ef41e4d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Positive-QTOFsplash10-01b9-9300000000-94174f66ffb9a20a9c2c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Positive-QTOFsplash10-0gbc-9100000000-fe440921078bb3cfa2602016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Negative-QTOFsplash10-0v4i-3900000000-45f3944827aee7ce55992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Negative-QTOFsplash10-0gb9-7900000000-a4906df48a09572523682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Negative-QTOFsplash10-014i-9100000000-43403c38b7812ab609262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Positive-QTOFsplash10-0gi3-9600000000-9a413b999ae8586840d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Positive-QTOFsplash10-01b9-9000000000-88a02485e7fb804f48b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Positive-QTOFsplash10-05mo-9000000000-a9ca438364bad3eed6802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Negative-QTOFsplash10-0udi-0900000000-fb50c2725b07e45ce4c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Negative-QTOFsplash10-0udi-6900000000-fefdbed65413277ed7e82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Negative-QTOFsplash10-0udi-8900000000-24a7373c4f5c5303ad562021-09-24Wishart 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 IDFDB008362
KNApSAcK IDC00057429
Chemspider ID28475392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71438214
PDB IDNot Available
ChEBI ID173792
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583171
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.. .