Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2018-05-28 22:46:15 UTC
Primary IDFDB008362
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-(3-Methyl-2-butenyl) 2-methylpropanethioate
DescriptionConstituent of buchu (Agathosma) subspecies S-(3-Methyl-2-butenyl) 2-methylpropanethioate is found in herbs and spices.
CAS Number53626-94-1
Structure
Thumb
Synonyms
SynonymSource
S-(3-Methyl-2-butenyl) 2-methylpropanethioic acidGenerator
S-Prenyl thioisobutyrateHMDB
2-Methyl-1-[(3-methylbut-2-en-1-yl)sulphanyl]propan-1-oneGenerator
S-(3-Methyl-2-butenyl) 2-methylpropanethioatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.07ALOGPS
logP3.18ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.08 m³·mol⁻¹ChemAxon
Polarizability20.67 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16OS
IUPAC name2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
InChI IdentifierInChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChI KeyGZNOAIURTRJISH-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)SCC=C(C)C
Average Molecular Weight172.288
Monoisotopic Molecular Weight172.092185824
Classification
Description belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
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 62.74%; H 9.36%; O 9.29%; S 18.61%DFC
Melting PointNot Available
Boiling PointBp15 100°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data234 (e 5300) (no solvent reported)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9200000000-e1c51dee87bcb6cabd39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-3900000000-ac8df960bec2ef41e4d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-9300000000-94174f66ffb9a20a9c2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9100000000-fe440921078bb3cfa260View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v4i-3900000000-45f3944827aee7ce5599View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-7900000000-a4906df48a0957252368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-43403c38b7812ab60926View in MoNA
ChemSpider ID28475392
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID71438214
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31699
CRC / DFC (Dictionary of Food Compounds) IDDCL99-F:DGY90-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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