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Showing Compound 3-Phenylpropyl propanoate (FDB015266)

Record Information
Version1.0
Creation date2010-04-08 22:11:44 UTC
Update date2015-07-20 23:16:07 UTC
Primary IDFDB015266
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylpropyl propanoate
Description3-Phenylpropyl propanoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropyl propanoate is a balsam, floral, and hyacinth tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl propanoate.
CAS Number122-74-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Phenylpropyl propanoic acidGenerator
1-Propanol, 3-phenyl-, propionateHMDB
3-Phenyl propyl propionateHMDB
3-Phenyl-1-propanol propionateHMDB
3-Phenylpropyl propionateHMDB
Benzenepropanol, 1-propanoateHMDB
beta -Phenylpropyl propionateHMDB
FEMA 2897HMDB
Hydrocinnamyl propionateHMDB
Phenylpropyl N-propionateHMDB
Phenylpropyl propionateHMDB
β-phenylpropyl propionatebiospider
3-Phenylpropyl propanoatedb_source
Phenylpropyl n-propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP3.29ALOGPS
logP3.08ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O2
IUPAC name3-phenylpropyl propanoate
InChI IdentifierInChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyGTNCESCYZPMXCJ-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCCCC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%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
Densityd15.5 1.01DFC
Refractive Indexn20D 1.5125DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Phenylpropyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9200000000-00b5add339e9dde04a1fSpectrum
Predicted GC-MS3-Phenylpropyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phenylpropyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-626ee284647fc492c1832016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-7900000000-78ab84b81701924942492016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-ce05a4f8a4bb2d1b8ff82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-6900000000-84cd187f595edc2085d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9300000000-2e9f31a59a48783576192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ff8ec212ba179e1345622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-3900000000-be8aa10f7f0ed350434a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-7900000000-54fe32b5f8846bf3597a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-af91c547680b91589a9b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-7900000000-2e8edc29b7c7ce7fb2302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-7900000000-6b1a8b0207352bfc914c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-ca8b2fb327d28933391c2021-09-22View Spectrum
NMRNot Available
ChemSpider ID55011
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61052
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36388
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:JYY33-G
EAFUS ID3029
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017701
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mimosa
  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