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Showing Compound 2-(Methylthiomethyl)-3-phenyl-2-propenal (FDB016162)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:19 UTC
Primary IDFDB016162
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthiomethyl)-3-phenyl-2-propenal
Description2-(Methylthiomethyl)-3-phenyl-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-(Methylthiomethyl)-3-phenyl-2-propenal is a bean, broccoli, and green tasting compound. Based on a literature review very few articles have been published on 2-(Methylthiomethyl)-3-phenyl-2-propenal.
CAS Number65887-08-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-((methylthio)Methyl)-3-phenyl-2-propenalHMDB
2-(Methylthiomethyl)-3-phenylpropenalHMDB
alpha-BenzylidenemethionalHMDB
(2E)-2-[(Methylsulphanyl)methyl]-3-phenylprop-2-enalGenerator
2-((Methylthio)methyl)-3-phenyl-2-propenalbiospider
2-Propenal, 2-((methylthio)methyl)-3-phenyl-biospider
Alpha-benzylidenemethionalbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP2.42ALOGPS
logP2.73ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.95 m³·mol⁻¹ChemAxon
Polarizability21.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12OS
IUPAC name(2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal
InChI IdentifierInChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+
InChI KeyQJDHQEQDIWDMOT-YRNVUSSQSA-N
Isomeric SMILESCSC\C(C=O)=C\C1=CC=CC=C1
Average Molecular Weight192.277
Monoisotopic Molecular Weight192.060885696
Classification
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Aldehyde
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.71%; H 6.29%; O 8.32%; S 16.68%DFC
Melting PointNot Available
Boiling PointBp3.8 151°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 1.6221DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Methylthiomethyl)-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-6900000000-5fd2a165f5787c003a09Spectrum
Predicted GC-MS2-(Methylthiomethyl)-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-38fd633020ed0f44274e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-2900000000-62d18d7a74954ff7aec72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9800000000-fa65d7d808ea94633dfb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-314f1cf07619a86072ee2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9700000000-eaae86c9d891c3d2dd9a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-052f3f9ff5a568a06ea12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-ee7bff2b4eaff7242fe52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-8828cef2e29a5d82e1e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-74a4e5eb66515b47c1482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-99319a675c20f6598d022021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-eb23f37c3c2149a73e502021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-3900000000-a8f3b23b0441cbc0bc6d2021-09-23View Spectrum
NMRNot Available
ChemSpider ID17332793
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16204499
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37166
CRC / DFC (Dictionary of Food Compounds) IDKOO50-E:KOO50-E
EAFUS ID2538
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037621
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
broccoli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bean
  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