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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:20 UTC
Update Date2019-07-23 06:31:47 UTC
HMDB IDHMDB0040218
Secondary Accession Numbers
  • HMDB40218
Metabolite Identification
Common Name2-Phenoxyethyl isobutyrate
Description2-Phenoxyethyl isobutyrate, also known as fema 2873, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Phenoxyethyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenoxyethyl isobutyrate is a sweet, floral, and fruity tasting compound. 2-Phenoxyethyl isobutyrate is a flavouring ingredient.
Structure
Data?1563863507
Synonyms
ValueSource
2-Phenoxyethyl isobutyric acidGenerator
2-Phenoxyethyl 2-methylpropanoateHMDB
beta-Phenoxyethyl iso-butyrateHMDB
Ethylene glycol monophenyl ether isobutyrateHMDB
Ethylene glycol monophenylether isobutyrateHMDB
FEMA 2873HMDB
Isobutyric acid, 2-phenoxyethyl esterHMDB
Isobutyric acid, 2-phenoxyethyl ester (6ci,8ci)HMDB
Phenoxy ethyl isobutyrateHMDB
Phenoxyethyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 2-phenoxyethyl esterHMDB
2-Phenoxyethyl 2-methylpropanoic acidGenerator
2-Phenoxyethyl isobutyrateMeSH
Chemical FormulaC12H16O3
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Name2-phenoxyethyl 2-methylpropanoate
Traditional Name2-phenoxyethyl 2-methylpropanoate
CAS Registry Number103-60-6
SMILES
CC(C)C(=O)OCCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyMJTPMXWJHPOWGH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.93ALOGPS
logP2.81ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.17 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b4387062Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b4387062Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-729cde9a2e8af0707f63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9670000000-f29c79f8418426fd93fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9410000000-343e1d898f04b51f5296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9000000000-416944d0731997b23dc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9140000000-6de11885a4bc90ff0be2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9110000000-d969163518ec097388b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-10ddcda12544fa1816ecSpectrum
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 IDFDB019930
KNApSAcK IDNot Available
Chemspider ID54966
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .