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Showing metabocard for 4-Mercapto-4-methyl-2-pentanone (HMDB0031519)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:48 UTC
Update Date2023-02-21 17:20:44 UTC
HMDB IDHMDB0031519
Secondary Accession Numbers
  • HMDB31519
Metabolite Identification
Common Name4-Mercapto-4-methyl-2-pentanone
Description4-Mercapto-4-methyl-2-pentanone, also known as 4-sulfanyl-4-methylpentan-2-one or 4-methyl-4-sulfanyl-2-pentanone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 4-mercapto-4-methyl-2-pentanone is considered to be an oxygenated hydrocarbon. 4-Mercapto-4-methyl-2-pentanone is a blackcurrant, box tree, and cat-urine tasting compound. 4-Mercapto-4-methyl-2-pentanone has been detected, but not quantified in, alcoholic beverages and grape wine. This could make 4-mercapto-4-methyl-2-pentanone a potential biomarker for the consumption of these foods. 4-Mercapto-4-methyl-2-pentanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Mercapto-4-methyl-2-pentanone.
Structure
Data?1677000044
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    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
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

HMDB0031519
     RDKit          3D
4-Mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9275    0.2335    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.4343    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.2249    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.3601   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.0847    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.9773   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.3244   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.5912    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.7797   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.2948    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    1.0364   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.1871   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4363   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -2.0464   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.7386   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.6601   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.0597   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.5980    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    1.4255   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.7701    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    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
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031519

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

> <INCHI_KEY>
QRNZMFDCKKEPSX-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.608897402010452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-4-sulfanylpentan-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.2670096590000004

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.187992120103495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.924465813766583

> <JCHEM_PKA_STRONGEST_BASIC>
-7.301481370682229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.7804

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-4-sulfanylpentan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

HMDB0031519
     RDKit          3D
4-Mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9275    0.2335    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.4343    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.2249    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.3601   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.0847    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.9773   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.3244   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.5912    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.7797   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.2948    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    1.0364   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.1871   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4363   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -2.0464   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.7386   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.6601   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.0597   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.5980    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    1.4255   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.7701    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

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       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    3    4    8                                             
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

COMPND    HMDB0031519
HETATM    1  C1  UNL     1       2.928   0.234   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.466   0.434   0.565  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.097   1.225   1.408  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.529  -0.360  -0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.908  -0.085   0.060  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.744  -0.977  -0.868  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.333   1.324  -0.196  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.198  -0.591   1.785  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.143  -0.780  -0.077  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.482   0.295   1.291  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.303   1.036  -0.340  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.732  -0.187  -1.355  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.714  -1.436  -0.056  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.486  -2.046  -0.726  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.794  -0.739  -0.685  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.447  -0.660  -1.903  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.528   2.060  -0.214  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.090   1.598   0.593  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.899   1.426  -1.164  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.965  -1.770   1.814  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12   13
CONECT    5    6    7    8
CONECT    6   14   15   16
CONECT    7   17   18   19
CONECT    8   20
END
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SMILES for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

CC(=O)CC(C)(C)S
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INCHI for HMDB0031519 (4-Mercapto-4-methyl-2-pentanone)

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-4-mercapto-2-pentanoneChEBI
4-Methyl-4-mercaptopentan-2-oneChEBI
4-Methyl-4-sulfanyl-2-pentanoneChEBI
4-Methyl-4-thiolpentan-2-oneChEBI
4-Sulfanyl-4-methylpentan-2-oneChEBI
4-Sulphanyl-4-methylpentan-2-oneChEBI
4-Methyl-4-sulphanyl-2-pentanoneGenerator
4-mercapto-4-Methyl-pentan-2-oneHMDB
4-mercapto-4-Methylpentan-2-oneHMDB
4-Methyl-4-mercapto-pentan-2-oneHMDB
4-Mercapto-4-methyl-2-pentanoneChEBI
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name4-methyl-4-sulfanylpentan-2-one
Traditional Name4-methyl-4-sulfanylpentan-2-one
CAS Registry Number19872-52-7
SMILES
CC(=O)CC(C)(C)S
InChI Identifier
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChI KeyQRNZMFDCKKEPSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Alkylthiol
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point181.65 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility10970 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.432 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.01ALOGPS
logP1.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability14.61 ųChemAxon
Number of Rings0ChemAxon
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]+129.18831661259
DarkChem[M-H]-124.02431661259
DeepCCS[M+H]+133.70530932474
DeepCCS[M-H]-131.25630932474
DeepCCS[M-2H]-167.18730932474
DeepCCS[M+Na]+142.41530932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-140.032859911

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. Predicted by Afia on May 17, 2022.3.43 minutes32390414
Predicted by Siyang on May 30, 202213.1885 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1926.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid499.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid168.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid304.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid455.6 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 Acid486.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid997.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid354.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1060.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA471.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water37.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Mercapto-4-methyl-2-pentanoneCC(=O)CC(C)(C)S1437.8Standard polar33892256
4-Mercapto-4-methyl-2-pentanoneCC(=O)CC(C)(C)S934.4Standard non polar33892256
4-Mercapto-4-methyl-2-pentanoneCC(=O)CC(C)(C)S942.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #1CC(=O)CC(C)(C)S[Si](C)(C)C1168.6Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #1CC(=O)CC(C)(C)S[Si](C)(C)C1198.1Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #2CC(=CC(C)(C)S)O[Si](C)(C)C1123.4Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #2CC(=CC(C)(C)S)O[Si](C)(C)C1212.0Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #3C=C(CC(C)(C)S)O[Si](C)(C)C1139.4Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TMS,isomer #3C=C(CC(C)(C)S)O[Si](C)(C)C1178.7Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TMS,isomer #1CC(=CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1337.8Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TMS,isomer #1CC(=CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1391.3Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TMS,isomer #2C=C(CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1356.1Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TMS,isomer #2C=C(CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1409.9Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #1CC(=O)CC(C)(C)S[Si](C)(C)C(C)(C)C1410.7Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #1CC(=O)CC(C)(C)S[Si](C)(C)C(C)(C)C1435.2Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #2CC(=CC(C)(C)S)O[Si](C)(C)C(C)(C)C1332.6Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #2CC(=CC(C)(C)S)O[Si](C)(C)C(C)(C)C1433.2Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #3C=C(CC(C)(C)S)O[Si](C)(C)C(C)(C)C1357.8Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,1TBDMS,isomer #3C=C(CC(C)(C)S)O[Si](C)(C)C(C)(C)C1378.2Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TBDMS,isomer #1CC(=CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1825.9Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TBDMS,isomer #1CC(=CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1843.5Standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TBDMS,isomer #2C=C(CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1829.4Semi standard non polar33892256
4-Mercapto-4-methyl-2-pentanone,2TBDMS,isomer #2C=C(CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1836.3Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008119
KNApSAcK IDNot Available
Chemspider ID79650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Mercapto-4-methyl-2-pentanone
METLIN IDNot Available
PubChem Compound88290
PDB IDNot Available
ChEBI ID77856
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038251
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.. .