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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:20 UTC
Update Date2023-02-21 17:27:56 UTC
HMDB IDHMDB0040218
Secondary Accession Numbers
  • HMDB40218
Metabolite Identification
Common Name2-Phenoxyethyl isobutyrate
Description2-Phenoxyethyl isobutyrate 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 a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenoxyethyl isobutyrate.
Structure
Data?1677000476
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point125.00 to 127.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility210 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP2.615 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.79231661259
DarkChem[M-H]-144.16731661259
DeepCCS[M+H]+145.59730932474
DeepCCS[M-H]-142.83330932474
DeepCCS[M-2H]-179.0230932474
DeepCCS[M+Na]+154.55830932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-150.432859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenoxyethyl isobutyrateCC(C)C(=O)OCCOC1=CC=CC=C12164.6Standard polar33892256
2-Phenoxyethyl isobutyrateCC(C)C(=O)OCCOC1=CC=CC=C11525.9Standard non polar33892256
2-Phenoxyethyl isobutyrateCC(C)C(=O)OCCOC1=CC=CC=C11537.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethyl isobutyrate EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b43870622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenoxyethyl isobutyrate EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b43870622018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-729cde9a2e8af0707f632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenoxyethyl isobutyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Positive-QTOFsplash10-0ab9-9670000000-f29c79f8418426fd93fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Positive-QTOFsplash10-00di-9410000000-343e1d898f04b51f52962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Positive-QTOFsplash10-006y-9000000000-416944d0731997b23dc92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Negative-QTOFsplash10-0a4r-9140000000-6de11885a4bc90ff0be22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Negative-QTOFsplash10-0006-9110000000-d969163518ec097388b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Negative-QTOFsplash10-0006-9000000000-10ddcda12544fa1816ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Positive-QTOFsplash10-00dj-9820000000-e2eaf26e861e20f8ee222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Positive-QTOFsplash10-00dm-9300000000-0a748f948630ca9def6c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Positive-QTOFsplash10-004i-9000000000-7c48db89486ba3add8df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Negative-QTOFsplash10-000i-9000000000-ffaabf10a1c1d2a324ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Negative-QTOFsplash10-000f-9000000000-74dd31de5ec07c7392392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Negative-QTOFsplash10-00dl-9000000000-7e794a9cb825b70b9bcc2021-09-24Wishart 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 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 IDNot Available
Good Scents IDrw1031511
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.. .