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Showing Compound 4-Methoxybenzyl propanoate (FDB013593)

Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2015-07-20 23:00:38 UTC
Primary IDFDB013593
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl propanoate
Description4-Methoxybenzyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl propanoate is an anisic, cherry, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl propanoate.
CAS Number7549-33-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Methoxybenzyl propanoic acidGenerator
4-Methoxybenzenemethanol propanoateHMDB
4-Methoxybenzenemethyl propanoateHMDB
4-Methoxybenzyl propionateHMDB
Anisyl propionateHMDB
Benzenemethanol, 4-methoxy-, 1-propanoateHMDB
Benzenemethanol, 4-methoxy-, propanoateHMDB
Benzyl alcohol, P-methoxy-, propionateHMDB
Benzyl alcohol, P-methoxy-, propionate (8ci)HMDB
FEMA 2102HMDB
P-Methoxybenzyl propionateHMDB
Propionic acid, P-methoxybenzyl esterHMDB
Propionic acid, P-methoxybenzyl ester (6ci)HMDB
(4-Methoxyphenyl)methyl propanoic acidGenerator
4-Methoxybenzyl propanoatedb_source
Benzyl alcohol, p-methoxy-, propionatebiospider
Benzyl alcohol, p-methoxy-, propionate (8CI)biospider
P-methoxybenzyl propionatebiospider
Propionic acid, p-methoxybenzyl esterbiospider
Propionic acid, p-methoxybenzyl ester (6CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.65ALOGPS
logP2.19ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.12 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O3
IUPAC name(4-methoxyphenyl)methyl propanoate
InChI IdentifierInChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
InChI KeyYWIJRJQYADFRTL-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCC1=CC=C(OC)C=C1
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
Classification
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • 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:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.02%; H 7.26%; O 24.71%DFC
Melting PointNot Available
Boiling PointBp 277°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.08DFC
Refractive Indexn20D 1.5490DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Methoxybenzyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5900000000-60430b49d611f25a5cfcSpectrum
Predicted GC-MS4-Methoxybenzyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-ace5745ed1bae6e508262016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9600000000-ec642a88642b777cd1cf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-7201d1dda811e68473ae2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-4900000000-8d41837b455d4281466c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6900000000-34cbabdd6d6ffb7358632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-15ab62bbb60c6f196ebc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a18665b48b96b6efae4c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-91f1bc5d9d66b11084c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9100000000-2f92351ffdeaea9230e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-358bba4917b9ec9516e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4900000000-91a295f8c4b113ff150b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9400000000-815b34d380ea5e9ac43b2021-09-22View Spectrum
NMRNot Available
ChemSpider ID55343
ChEMBL IDCHEMBL3188412
KEGG Compound IDNot Available
Pubchem Compound ID61417
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34990
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:JFN17-Y
EAFUS ID238
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033771
SuperScent ID61417
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
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  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