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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:00:28 UTC
Update Date2023-02-21 17:24:00 UTC
HMDB IDHMDB0034206
Secondary Accession Numbers
  • HMDB34206
Metabolite Identification
Common NameEthyl 4-methylphenoxyacetate
DescriptionEthyl 4-methylphenoxyacetate 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. Ethyl 4-methylphenoxyacetate is a cherry, fruity, and hay tasting compound. Based on a literature review very few articles have been published on Ethyl 4-methylphenoxyacetate.
Structure
Data?1677000240
Synonyms
ValueSource
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
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Nameethyl 2-(4-methylphenoxy)acetate
Traditional Nameethyl 2-(4-methylphenoxy)acetate
CAS Registry Number67028-40-4
SMILES
CCOC(=O)COC1=CC=C(C)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point120.00 to 121.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility253.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.787 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.46231661259
DarkChem[M-H]-141.29931661259
DeepCCS[M+H]+144.71930932474
DeepCCS[M-H]-141.90230932474
DeepCCS[M-2H]-178.01130932474
DeepCCS[M+Na]+153.54930932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-146.332859911
AllCCS[M+Na-2H]-147.032859911
AllCCS[M+HCOO]-147.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 4-methylphenoxyacetateCCOC(=O)COC1=CC=C(C)C=C12032.1Standard polar33892256
Ethyl 4-methylphenoxyacetateCCOC(=O)COC1=CC=C(C)C=C11411.1Standard non polar33892256
Ethyl 4-methylphenoxyacetateCCOC(=O)COC1=CC=C(C)C=C11502.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-methylphenoxyacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-7900000000-de1ebdf401558658a2352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-methylphenoxyacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-methylphenoxyacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 75V, Negative-QTOFsplash10-0006-9200000000-1140cdd9f83b8babd76a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 90V, Negative-QTOFsplash10-0006-9200000000-956e03ebeda3646f6d112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 30V, Negative-QTOFsplash10-000f-0900000000-b4dd7efbab8d7adbd2bc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 15V, Negative-QTOFsplash10-0006-0900000000-3090c47bb7389716eb382021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 45V, Negative-QTOFsplash10-000f-5900000000-5d5bd9e143ef78e14ac42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 60V, Negative-QTOFsplash10-0006-9500000000-fcce7c7251656ecea52a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Positive-QTOFsplash10-0002-1900000000-3e72e8438712ad0a6f322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Positive-QTOFsplash10-052b-3900000000-98c2c6569a6d99b606972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Positive-QTOFsplash10-0a6r-9400000000-a9467051de53da0aa6e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Negative-QTOFsplash10-0005-2900000000-4fa74c08d771cefb435b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Negative-QTOFsplash10-0a4i-1900000000-a273fb2f671b7577fa1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Negative-QTOFsplash10-0a4i-6900000000-b210b90d2b8ce28573ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Negative-QTOFsplash10-0a4l-2900000000-3a9002bf8ebe6695a7e82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Negative-QTOFsplash10-0a4i-9400000000-2724cf992eaaea978d242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Negative-QTOFsplash10-0a4i-5900000000-dd74ae8643d2fff4ad3a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Positive-QTOFsplash10-0002-6900000000-f07d5cd37dbddca27e172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Positive-QTOFsplash10-0006-9600000000-3af8c9a396b28692b11d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Positive-QTOFsplash10-0006-9000000000-a9f59482710438a740fe2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012505
KNApSAcK IDNot Available
Chemspider ID3263307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4047281
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .