Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2019-11-26 03:11:08 UTC
Primary IDFDB015048
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercapto-3-methylbutyl formate
Description3-Mercapto-3-methylbutyl formate 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-methylbutyl formate is a cat, fruity, and herbal tasting compound. 3-Mercapto-3-methylbutyl formate has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-mercapto-3-methylbutyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-3-methylbutyl formate.
CAS Number50746-10-6
Structure
Thumb
Synonyms
SynonymSource
3-Mercapto-3-methylbutyl formic acidGenerator
3-mercapto-3-Methylbutyl formate (ester)HMDB
3-mercapto-3-MethylbutylformateHMDB
3-Methyl-3-sulfanylbutyl formateHMDB
FEMA 3855HMDB
Formic acid 3-mercapto-3-methyl-butyl esterHMDB
3-Methyl-3-sulfanylbutyl formic acidGenerator
3-Methyl-3-sulphanylbutyl formateGenerator
3-Methyl-3-sulphanylbutyl formic acidGenerator
3-Mercapto-3-methylbutyl formatedb_source
3-Mercapto-3-methylbutyl formate (ester)biospider
3-mercapto-3-methylbutylformatebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP2.01ALOGPS
logP0.98ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2S
IUPAC name3-methyl-3-sulfanylbutyl formate
InChI IdentifierInChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
InChI KeyVTAPYUYITKYXJB-UHFFFAOYSA-N
Isomeric SMILESCC(C)(S)CCOC=O
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
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

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.62%; H 8.16%; O 21.59%; S 21.63%DFC
Melting PointNot Available
Boiling PointBp1 30-31°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.03DFC
Refractive Indexn20D 1.4610DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Mercapto-3-methylbutyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dl-9100000000-b5cfefdc8a24931c5417Spectrum
Predicted GC-MS3-Mercapto-3-methylbutyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-2900000000-3d466396546b1f0e8d6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v01-9500000000-c5567644b3d3f92d19102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-9566b57093f7b45510cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-2900000000-2b3060202d39999d77b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-8900000000-d0609d11eff69ffa77fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b670dd7e5323cc009bc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-41a34f30115130ca870b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fd794d4c87e53569ab342021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uy0-9800000000-d808b93e81eda9fcf9b42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00vj-9000000000-412fbdcbce7578cdd53d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9000000000-cf267b96a8defc1e24132021-09-25View Spectrum
NMRNot Available
ChemSpider ID458985
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID526487
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36193
CRC / DFC (Dictionary of Food Compounds) IDJXV14-F:JXY74-M
EAFUS ID2179
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID50746-10-6
GoodScent IDrw1545901
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
cat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty
  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