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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:37 UTC
Update Date2021-10-13 07:19:20 UTC
HMDB IDHMDB0039227
Secondary Accession Numbers
  • HMDB39227
Metabolite Identification
Common Name3-Mercapto-3-methyl-1-butyl acetate
Description3-Mercapto-3-methyl-1-butyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-Mercapto-3-methyl-1-butyl acetate is a sweet, fruity, and sulfurous tasting compound. 3-Mercapto-3-methyl-1-butyl acetate has been detected, but not quantified in, fruits. This could make 3-mercapto-3-methyl-1-butyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-3-methyl-1-butyl acetate.
Structure
Data?1563863336
Synonyms
ValueSource
3-Mercapto-3-methyl-1-butyl acetic acidGenerator
5-(O-Chlorophenyl)-5-ethyl-barbituric acidHMDB
5-(O-Chlorophenyl)-5-ethylbarbituric acidHMDB
acido 5-(O-Clorofenil)-5-etilbarbituricoHMDB
3-Methyl-3-sulfanylbutyl acetic acidGenerator
3-Methyl-3-sulphanylbutyl acetateGenerator
3-Methyl-3-sulphanylbutyl acetic acidGenerator
3-m-3MBAMeSH
3-Mercapto-3-methylbutyl acetateMeSH
Chemical FormulaC7H14O2S
Average Molecular Weight162.25
Monoisotopic Molecular Weight162.071450382
IUPAC Name3-methyl-3-sulfanylbutyl acetate
Traditional Name3-methyl-3-sulfanylbutyl acetate
CAS Registry Number50746-09-3
SMILES
CC(=O)OCCC(C)(C)S
InChI Identifier
InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
InChI KeyHEZWKNVLHZGPOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point69.00 °C. @ 6.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.009 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP10(2.26) g/LALOGPS
logP10(1.03) g/LChemAxon
logS10(-2.4) g/LALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.75 m³·mol⁻¹ChemAxon
Polarizability17.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.95531661259
DarkChem[M-H]-131.7731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-9200000000-d32e4c6c43025da7495a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 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 - 3-Mercapto-3-methyl-1-butyl acetate 10V, Positive-QTOFsplash10-03di-2900000000-765720981542aed826ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 20V, Positive-QTOFsplash10-0uy0-9600000000-e857304e376b0092f0be2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 40V, Positive-QTOFsplash10-014i-9200000000-d17c43472ce40c3392592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 10V, Negative-QTOFsplash10-03fr-4900000000-7d194aac48cb1058a59c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-2f64581952b86b42ee392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-dd19626b95f7096af6672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 10V, Negative-QTOFsplash10-0a4i-9200000000-00534201cb933881030c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-ec3571c239d0c5c379212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 10V, Positive-QTOFsplash10-004i-9400000000-1adea7f01b1d95dd25f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 20V, Positive-QTOFsplash10-00bd-9000000000-a5ccf75dd35d8aafd5462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butyl acetate 40V, Positive-QTOFsplash10-004l-9000000000-0fea64b02d95bd22f5e62021-09-24Wishart LabView Spectrum
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 IDFDB018760
KNApSAcK IDNot Available
Chemspider ID4925940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6420388
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593941
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.. .