Record Information
Version1.0
Creation date2011-09-21 01:39:34 UTC
Update date2015-10-09 22:33:28 UTC
Primary IDFDB028423
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methoxybenzenepropanoic acid
Description3-Methoxybenzenepropanoic acid, also known as 3-(3-methoxyphenyl)propionate or 3-methoxydihydrocinnamate, 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. 3-Methoxybenzenepropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number10516-71-9
Structure
Thumb
Synonyms
SynonymSource
3-MethoxybenzenepropanoateGenerator
3-(3-Methoxyphenyl)propanoateHMDB
3-(3-Methoxyphenyl)propanoic acidHMDB
3-(3-Methoxyphenyl)propionateHMDB
3-(3-Methoxyphenyl)propionic acidHMDB
3-(m-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionic acidHMDB
3-MethoxybenzenepropionateHMDB
3-Methoxybenzenepropionic acidHMDB
3-MethoxydihydrocinnamateHMDB
3-Methoxydihydrocinnamic acidHMDB
m-MethoxyhydrocinnamateHMDB
m-Methoxyhydrocinnamic acidHMDB
3-Methoxybenzenepropanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP1.86ALOGPS
logP1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O3
IUPAC name3-(3-methoxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChI KeyBJJQJLOZWBZEGA-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC(CCC(O)=O)=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
Classification
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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-2900000000-cbcff43c0e9f40784f38JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9520000000-965f223d46d13a8cb1bdJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03dr-0900000000-1792caed7f89fb59e29bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0079-0900000000-f26d185570d3cbe3896eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-05fr-3900000000-5cfcdb647a5d8305f866JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-aaad58a613303808fa41JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-0900000000-9fd995f68c30243fd1a8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lkc-9500000000-495b2e7dd7786e1d1bd5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-cd169f8b798180e5e97dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-2d10d0edee455bf05772JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-7900000000-b36142331b9ccf9d0e11JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID59714
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66336
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11751
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference