Methyl 3,4,5-trimethoxycinnamate (CHEM031909)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:00:26 UTC
Update Date2016-11-09 01:19:21 UTC
Accession NumberCHEM031909
Identification
Common NameMethyl 3,4,5-trimethoxycinnamate
ClassSmall Molecule
DescriptionAn alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,5-Trimethoxycinnamic acid methyl esterChEBI
3,4,5-Trimethoxycinnamate methyl esterGenerator
Methyl 3,4,5-trimethoxycinnamic acidGenerator
Methyl-3,4,5-trimethoxy cinnamic acidHMDB
Chemical FormulaC13H16O5
Average Molecular Mass252.263 g/mol
Monoisotopic Mass252.100 g/mol
CAS Registry Number20329-96-8
IUPAC Namemethyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Traditional Namemethyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1
InChI IdentifierInChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
InChI KeyKLXHCGFNNUQTEY-AATRIKPKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Methyl ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP2.53ALOGPS
logP2.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.22 m³·mol⁻¹ChemAxon
Polarizability26.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-0690000000-36255dc7ae0bd83ff8a5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-022c-0940000000-96354eb898855b8e905dSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-1920000000-f2f693c1c78cd6ef2b29Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-c8ecf3965a9c83a56381Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-022c-0940000000-8b93bb36ccc3e076e945Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-07mv-4900000000-c635331ee3e0b65d7741Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0090000000-c8e7b119aab8b699ab7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-1390000000-117d5df646bc9ca49010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-2940000000-ab5ee043bc5d575d6fddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-fe93b401f1321fcc37baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uy0-0290000000-2807d3e5a8560757b050Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1930000000-e4ce758b6ce5a108f57bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0090000000-76606a89e13ac877c163Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-0490000000-93a87722bafafb173972Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-0910000000-6811633d14eb7b224c9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0090000000-df5f63af7cb771b611adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0i0c-0980000000-6c28694657f3a00eeed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vj-1910000000-5ba44afb44d12123a066Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038551
FooDB IDFDB017938
Phenol Explorer IDNot Available
KNApSAcK IDC00057228
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID643000
ChEBI ID86898
PubChem Compound ID735846
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.