Record Information
Version1.0
Creation date2010-04-08 22:13:12 UTC
Update date2015-07-20 23:40:14 UTC
Primary IDFDB017629
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylthiomethyl hexanoate
DescriptionFlavouring agent for baked goods, seasonings etc
CAS Number74758-91-1
Structure
Thumb
Synonyms
SynonymSource
Methylthiomethyl hexanoic acidGenerator
(Methylthio)methyl hexanoateHMDB
FEMA 3880HMDB
Hexanoic acid, (methylthio)methyl esterHMDB
(methylthio)methyl hexanoatebiospider
Methylthiomethyl hexanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP2.69ALOGPS
logP2.65ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.91 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2S
IUPAC name(methylsulfanyl)methyl hexanoate
InChI IdentifierInChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7-11-2/h3-7H2,1-2H3
InChI KeyNWSZEYNCLKNLMJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OCSC
Average Molecular Weight176.276
Monoisotopic Molecular Weight176.087100446
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.51%; H 9.15%; O 18.15%; S 18.19%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9000000000-ef91bd56b9af8add8da8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-7900000000-7bfd97a690c0be880fa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-9200000000-c7fa0412cd7d4d68f4e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5b0a3c6fb5bc977c6ca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-eaa6c1f3417203cd4103View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9700000000-ef7bb16a4f9b4565e5cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9100000000-62b9b237e385314af5a2View in MoNA
ChemSpider ID151315
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID173312
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38300
CRC / DFC (Dictionary of Food Compounds) IDGWX60-M:KYL29-H
EAFUS ID2536
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1468521
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference