Record Information
Version1.0
Creation date2010-04-08 22:13:55 UTC
Update date2019-11-26 03:16:38 UTC
Primary IDFDB018760
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number50746-09-3
Structure
Thumb
Synonyms
SynonymSource
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
3-Mercapto-3-methyl-1-butyl acetatemanual
Acido 5-(O-clorofenil)-5-etilbarbituricoHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP2.26ALOGPS
logP1.03ChemAxon
logS-2.4ALOGPS
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
Chemical FormulaC7H14O2S
IUPAC name3-methyl-3-sulfanylbutyl acetate
InChI IdentifierInChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
InChI KeyHEZWKNVLHZGPOE-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCC(C)(C)S
Average Molecular Weight162.25
Monoisotopic Molecular Weight162.071450382
Classification
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

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.82%; H 8.70%; O 19.72%; S 19.76%DFC
Melting PointNot Available
Boiling PointBp1 39-40°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4616DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Mercapto-3-methyl-1-butyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bc-9200000000-d32e4c6c43025da7495aSpectrum
Predicted GC-MS3-Mercapto-3-methyl-1-butyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-765720981542aed826aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy0-9600000000-e857304e376b0092f0beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-d17c43472ce40c339259Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-4900000000-7d194aac48cb1058a59cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-2f64581952b86b42ee39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-dd19626b95f7096af667Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9200000000-00534201cb933881030cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-ec3571c239d0c5c37921Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9400000000-1adea7f01b1d95dd25f5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bd-9000000000-a5ccf75dd35d8aafd546Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-0fea64b02d95bd22f5e6Spectrum
NMRNot Available
ChemSpider ID4925940
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6420388
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39227
CRC / DFC (Dictionary of Food Compounds) IDJXV14-F:LMP68-R
EAFUS ID2178
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593941
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference