Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2018-05-28 23:05:49 UTC
Primary IDFDB001366
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl propionate
DescriptionIt is used in fruity and rum flavour compositions. Ethyl propionate is found in many foods, some of which are apple, fig, black elderberry, and olive.
CAS Number105-37-3
Structure
Thumb
Synonyms
SynonymSource
Ethyl N-propionateChEBI
Propionic acid ethyl esterChEBI
Ethyl N-propionic acidGenerator
Propionate ethyl esterGenerator
Ethyl propionic acidGenerator
Ethyl ester OF propanoic acidHMDB
Ethyl propanoateHMDB
EthylpropionateHMDB
FEMA 2456HMDB
Propanoic acid, ethyl esterHMDB
Propionic acid, ethyl esterHMDB
Ethyl propanoic acidGenerator
Ethyl ester of propanoic acidbiospider
Ethyl n-propionatebiospider
Ethyl propionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility42.4 g/LALOGPS
logP1.32ALOGPS
logP0.98ChemAxon
logS-0.38ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.79 m³·mol⁻¹ChemAxon
Polarizability11.24 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC nameethyl propanoate
InChI IdentifierInChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChI KeyFKRCODPIKNYEAC-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting PointFp -73°DFC
Boiling PointBp 99°DFC
Experimental Water Solubility19.2 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.21HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.89DFC
Refractive Indexn20D 1.3844DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-4c782cf1377c63ba500bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a57095View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a5584View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-4c782cf1377c63ba500bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-83da16d7f065f5a57095View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fi0-9300000000-bad8e7bc515d11f68c2fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-962010cc2f770c6a5584View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-d935c0913c9a0bf2f62aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-d8c882e4d6d984b30177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-90212ac40c6b51dcdd33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-583d0ba5bc1c26cf4056View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-d5f67405fe4a08427274View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-8900000000-d2dbdb7d791de01a1c9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9200000000-f9a08c68ba5d59c6fb14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a269f0d8c1cbd9733bf5View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7463
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7749
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30058
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZS50-C
EAFUS ID1300
Dr. Duke IDPROPIONIC-ACID-ETHYL-ESTER|ETHYL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDC00035617
HET IDCA1
Flavornet ID105-37-3
GoodScent IDrw1004931
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.
rum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
juicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.