Record Information
Version1.0
Creation date2010-04-08 22:09:56 UTC
Update date2018-05-28 23:33:07 UTC
Primary IDFDB011997
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCassiastearoptene
DescriptionFlavouring ingredient. Isolated from oils of Cinnamomum cassia (Chinese cinnamon). Cassiastearoptene is found in many foods, some of which are herbs and spices, chinese cinnamon, sweet basil, and ceylon cinnamon.
CAS Number1504-74-1
Structure
Thumb
Synonyms
SynonymSource
2-Methoxy cinnamaldehydeHMDB
2-MethoxycinnamaldehydeHMDB
Ortho-methoxycinnamaldehydeHMDB
(2E)-3-(2-Methoxyphenyl)-2-propenalHMDB
(2E)-3-(2-Methoxyphenyl)acrylaldehydeHMDB
2'-MethoxycinnamaldehydeHMDB
2-Methoxycinnamic aldehydeHMDB
3-(2-Methoxyphenyl)-(2E)-2-propenalHMDB
3-(2-Methoxyphenyl)-2-propenalHMDB
3-O-Methoxyphenyl-2-propenalHMDB
beta -(O-Methoxyphenyl)acroleinHMDB
beta-(O-Methoxyphenyl)acroleinHMDB
beta-O-Methoxyphenyl acroleinHMDB
FEMA 3181HMDB
O-Methoxy cinnamaldehydeHMDB
O-Methoxy-cinnamaldehydeHMDB
O-MethoxycinnamaldehydeHMDB
O-Methoxycinnamic aldehydeHMDB
O-Methoxycinnamicaldehyde crystalsHMDB
Ortho methoxy cinnamic aldehydeHMDB
(2E)-3-(2-methoxyphenyl)acrylaldehydebiospider
β-(o-methoxyphenyl)acroleinbiospider
2-Propenal, 3-(2-methoxyphenyl)-biospider
2-propenal, 3-(2-methoxyphenyl)-, (2E)-biospider
3-(2-Methoxyphenyl)-(2e)-2-propenalHMDB
Beta-(o-methoxyphenyl)acroleinbiospider
Cassiastearoptenedb_source
Cinnamaldehyde, o-methoxy-biospider
Methoxycinnamaldehyde, o-biospider
O-methoxy cinnamaldehydebiospider
o-Methoxycinnamaldehydedb_source
O-methoxycinnamic aldehydebiospider
O-methoxycinnamicaldehyde crystalsbiospider
O-methoxyphenyl acrolein, beta-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP2.05ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.6 m³·mol⁻¹ChemAxon
Polarizability17.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H10O2
IUPAC name(2E)-3-(2-methoxyphenyl)prop-2-enal
InChI IdentifierInChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
InChI KeyKKVZAVRSVHUSPL-GQCTYLIASA-N
Isomeric SMILESCOC1=CC=CC=C1\C=C\C=O
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.06%; H 6.21%; O 19.73%DFC
Melting PointMp 45-46°DFC
Boiling PointBp12 160°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qa-1900000000-8508eb6248a8f57ca01cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-fc5a3f4a1d664a5a131fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-8b301d0d5e802f2c13a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9700000000-3f05ecf47d74a4b99952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-39bb9ef0bbee6b971091View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-5cb79e9a7a2a7bbf1470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-8900000000-37625feea23b55a3eee8View in MoNA
ChemSpider ID556589
ChEMBL IDCHEMBL83159
KEGG Compound IDNot Available
Pubchem Compound ID641298
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33830
CRC / DFC (Dictionary of Food Compounds) IDHCK15-Q:HCK67-H
EAFUS ID2207
Dr. Duke ID2-METHOXY-CINNAMALDEHYDE|METHYL-O-CUMARALDEHYDE|O-METHOXYCINNAMALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006091
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 / Bioactivities
DescriptorIDDefinitionReference
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
herbicide24527 A substance used to destroy plant pests.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cassia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
paper
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).