Record Information
Version1.0
Creation date2010-04-08 22:10:12 UTC
Update date2015-07-20 22:51:10 UTC
Primary IDFDB012505
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 4-methylphenoxyacetate
DescriptionFlavouring ingredient
CAS Number67028-40-4
Structure
Thumb
Synonyms
SynonymSource
Ethyl 4-methylphenoxyacetic acidGenerator
Acetic acid, (4-methylphenoxy)-, ethyl esterHMDB
Acetic acid, 2-(4-methylphenoxy)-, ethyl esterHMDB
Acetic acid, p-tolyloxy-, ethyl esterHMDB
Ethyl (4-methylphenoxy)acetateHMDB
Ethyl (p-tolyloxy)acetateHMDB
Ethyl p-cresoxyacetateHMDB
Ethyl p-tolyloxyacetateHMDB
FEMA 3157HMDB
Ethyl 2-(4-methylphenoxy)acetic acidGenerator
Ethyl 4-methylphenoxyacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.51ALOGPS
logP2.31ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.16 m³·mol⁻¹ChemAxon
Polarizability21.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O3
IUPAC nameethyl 2-(4-methylphenoxy)acetate
InChI IdentifierInChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChI KeyUMNOIMVMNARUSB-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)COC1=CC=C(C)C=C1
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
Classification
Description belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Toluene
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 68.02%; H 7.26%; O 24.71%DFC
Melting PointNot Available
Boiling PointBp740 266-267°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, Positivesplash10-0a6r-7900000000-de1ebdf401558658a235View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-3e72e8438712ad0a6f32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-3900000000-98c2c6569a6d99b60697View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9400000000-a9467051de53da0aa6e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-2900000000-4fa74c08d771cefb435bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-a273fb2f671b7577fa1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-b210b90d2b8ce28573ecView in MoNA
ChemSpider ID3263307
ChEMBL IDCHEMBL3186260
KEGG Compound IDNot Available
Pubchem Compound ID4047281
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34206
CRC / DFC (Dictionary of Food Compounds) IDHGY58-Z:HHO03-O
EAFUS ID1133
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023241
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
Flavours
FlavorCitations
fruity
  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.
hay
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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