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Showing Compound Allyl phenoxyacetate (FDB008246)

Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2015-07-20 22:20:12 UTC
Primary IDFDB008246
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl phenoxyacetate
DescriptionAllyl phenoxyacetate 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. Allyl phenoxyacetate is a sweet, chamomile, and cocoa tasting compound. Based on a literature review a significant number of articles have been published on Allyl phenoxyacetate.
CAS Number7493-74-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Allyl phenoxyacetic acidGenerator
2-Propenyl phenoxyacetateHMDB
Acetate p.aHMDB
Acetate p.a.HMDB
Acetate paHMDB
Acetic acid, 2-phenoxy-, 2-propen-1-yl esterHMDB
Acetic acid, phenoxy-, 2-propenyl esterHMDB
Acetic acid, phenoxy-, allyl esterHMDB
FEMA 2038HMDB
Prop-2-en-1-yl 2-phenoxyacetic acidGenerator
Allyl phenoxyacetateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP2.15ALOGPS
logP2.17ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.54 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O3
IUPAC nameprop-2-en-1-yl 2-phenoxyacetate
InChI IdentifierInChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChI KeyVUFZVGQUAVDKMC-UHFFFAOYSA-N
Isomeric SMILESC=CCOC(=O)COC1=CC=CC=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
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
  • 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
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.74%; H 6.29%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp1 100-102°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 Indexn25.5D 1.5131DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllyl phenoxyacetate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9700000000-fd2dc283a96bf695713dSpectrum
GC-MSAllyl phenoxyacetate, non-derivatized, GC-MS Spectrumsplash10-056u-9400000000-59e1f1260e32b874c5f0Spectrum
GC-MSAllyl phenoxyacetate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9700000000-fd2dc283a96bf695713dSpectrum
GC-MSAllyl phenoxyacetate, non-derivatized, GC-MS Spectrumsplash10-056u-9400000000-59e1f1260e32b874c5f0Spectrum
Predicted GC-MSAllyl phenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-153b91c98f5cd38e63e5Spectrum
Predicted GC-MSAllyl phenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8900000000-b184381f391f36d388492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-d7d0be1d452188b36be42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ke-9000000000-957617c2e08623868cad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-5900000000-4f87a1d3fd95e32d8ce22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-9700000000-9771cdfa0017d105b12b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-83a27ea252cd9082f7ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-9800000000-dc77ceee5366b674ea2e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9200000000-49c07813a214bae48e2f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-525dc4e8fb7042e942e72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-9000000000-7868b9fd2326cc0d03f92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-1250e09e3aaf994c2c0f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-cf3bbc11026980e2c1af2021-09-25View Spectrum
NMRNot Available
ChemSpider ID22542
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24117
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31610
CRC / DFC (Dictionary of Food Compounds) IDDDX10-N:DDX12-P
EAFUS ID119
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028371
SuperScent ID24117
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
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chamomile
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  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