3-(3,4,5-Trimethoxyphenyl)propanoic acid (CHEM022457)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:35:37 UTC
Update Date2016-11-09 01:17:31 UTC
Accession NumberCHEM022457
Identification
Common Name3-(3,4,5-Trimethoxyphenyl)propanoic acid
ClassSmall Molecule
DescriptionA monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,5-Trimethoxyphenylpropionic acidChEBI
3-(3',4',5'-Trimethoxyphenyl)propionic acidChEBI
beta-(3,4,5-Trimethoxy phenyl)propionic acidChEBI
3,4,5-TrimethoxyphenylpropionateGenerator
3-(3',4',5'-Trimethoxyphenyl)propionateGenerator
b-(3,4,5-Trimethoxy phenyl)propionateGenerator
b-(3,4,5-Trimethoxy phenyl)propionic acidGenerator
beta-(3,4,5-Trimethoxy phenyl)propionateGenerator
Β-(3,4,5-trimethoxy phenyl)propionateGenerator
Β-(3,4,5-trimethoxy phenyl)propionic acidGenerator
3-(3,4,5-Trimethoxyphenyl)propanoateGenerator
3,4,5-Trimethoxy-benzenepropanoic acidHMDB
3,4,5-Trimethoxydihydrocinnamic acidHMDB
3,4,5-Trimethoxyhydrocinnamic acidHMDB
3-(3,4,5-Trimethoxyphenyl)propionic acidHMDB
beta -(3,4,5-Trimethoxy phenyl)propionic acidHMDB
3,4,5-TrimethoxydihydrocinnamateHMDB
3-(3,4,5-Trimethoxyphenyl)propanoic acidChEBI
Chemical FormulaC12H16O5
Average Molecular Mass240.252 g/mol
Monoisotopic Mass240.100 g/mol
CAS Registry Number25173-72-2
IUPAC Name3-(3,4,5-trimethoxyphenyl)propanoic acid
Traditional Name3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOC1=CC(CCC(O)=O)=CC(OC)=C1OC
InChI IdentifierInChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChI KeyZCYXGVJUZBKJAI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.43 g/LALOGPS
logP1.75ALOGPS
logP1.58ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.36 m³·mol⁻¹ChemAxon
Polarizability24.78 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, Positivesplash10-000x-1950000000-b83765763c2ed33155a3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9460000000-a2f2c504e72be5ac24c0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0900000000-d7c93539b5daf080cc55Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0900000000-c2fb48fff0b007806436Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0190000000-f4de48616a76a54c6466Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006w-1970000000-368b1ed727fe259cdea1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-3900000000-69474a39417ab939b7a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-3dd53354628c85c0b378Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0690000000-fe0d7fe295fa93336008Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-2910000000-e20d1653d130986696aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-fa45619bcbc8bf81b575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007n-0960000000-df89290787b964a6f7bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-3900000000-86d44b9e293ff2f45890Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-371e7d2100a53fcdad39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08ia-1940000000-6154eede4722a9469d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-5930000000-5bc0c874db4c3a3b4dabSpectrum
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 IDHMDB0030254
FooDB IDFDB002078
Phenol Explorer IDNot Available
KNApSAcK IDC00058054
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID58390
ChEBI ID583580
PubChem Compound ID64860
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19812218
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=3377143
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.