Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2018-01-23 19:38:46 UTC
Primary IDFDB015048
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercapto-3-methylbutyl formate
DescriptionPresent in coffee volatiles. Flavouring agent. 3-Mercapto-3-methylbutyl formate is found in coffee and coffee products.
CAS Number50746-10-6
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-3-sulfanylbutyl formic acidGenerator
3-Methyl-3-sulphanylbutyl formateGenerator
3-Methyl-3-sulphanylbutyl formic acidGenerator
3-Mercapto-3-methylbutyl formate (ester)HMDB
3-Mercapto-3-methylbutylformateHMDB
FEMA 3855HMDB
Formic acid 3-mercapto-3-methyl-butyl esterHMDB
3-Methyl-3-sulfanylbutyl formateHMDB
3-Mercapto-3-methylbutyl formatedb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9100000000-b5cfefdc8a24931c5417View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-2900000000-3d466396546b1f0e8d6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v01-9500000000-c5567644b3d3f92d1910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-9566b57093f7b45510cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-2900000000-2b3060202d39999d77b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-8900000000-d0609d11eff69ffa77fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b670dd7e5323cc009bc5View in MoNA
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
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