Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2015-07-21 06:40:28 UTC
Primary IDFDB019930
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenoxyethyl isobutyrate
DescriptionFlavouring ingredient
CAS Number103-60-6
Structure
Thumb
Synonyms
SynonymSource
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
β-phenoxyethyl iso-butyratebiospider
Isobutyric acid, 2-phenoxyethyl ester (6CI,8CI)biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O3
IUPAC name2-phenoxyethyl 2-methylpropanoate
InChI IdentifierInChI=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
Isomeric SMILESCC(C)C(=O)OCCOC1=CC=CC=C1
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.21%; H 7.74%; O 23.05%DFC
Melting PointNot Available
Boiling PointBp 265°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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b4387062View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9500000000-69ef91cea075b4387062View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-729cde9a2e8af0707f63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9670000000-f29c79f8418426fd93fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9410000000-343e1d898f04b51f5296View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9000000000-416944d0731997b23dc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9140000000-6de11885a4bc90ff0be2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9110000000-d969163518ec097388b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-10ddcda12544fa1816ecView in MoNA
ChemSpider ID54966
ChEMBL IDCHEMBL3182892
KEGG Compound IDNot Available
Pubchem Compound ID61005
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40218
CRC / DFC (Dictionary of Food Compounds) IDDHQ11-H:MGK70-I
EAFUS ID2983
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1031511
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
sweet
  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.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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