Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2015-07-20 21:40:09 UTC
Primary IDFDB001370
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl propionate
DescriptionFlavouring ingredient
CAS Number554-12-1
Structure
Thumb
Synonyms
SynonymSource
Methyl propionic acidGenerator
FEMA 2742HMDB
Methyl ester OF propanoic acidHMDB
Methyl propylateHMDB
Propanoic acid, methyl esterHMDB
Propionic acid, methyl esterHMDB
Methyl ester of propanoic acidbiospider
Methyl propanoatebiospider
Methyl propionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility131 g/LALOGPS
logP0.68ALOGPS
logP0.62ChemAxon
logS0.17ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.04 m³·mol⁻¹ChemAxon
Polarizability9.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8O2
IUPAC namemethyl propanoate
InChI IdentifierInChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
InChI KeyRJUFJBKOKNCXHH-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
Classification
Description belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl 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 54.53%; H 9.15%; O 36.32%DFC
Melting Point-87.5 oC
Boiling PointBp 79.7°DFC
Experimental Water Solubility62.4 mg/mL at 25 oCHINE,J & MOOKERJEE,PK (1975)
Experimental logP0.84CATZ,P & FRIEND,D (1989)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 0.94DFC
Refractive Indexn19D 1.3770DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-8b9eac02d4e2e295503eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-f392ce5fb6b0153ccdfeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-00ff6f017d731e682f2fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-c8ee07cbb804d96a4c7dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-a03067fbd0651bec342eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-ce361e134e986a064bbbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-8b9eac02d4e2e295503eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-f392ce5fb6b0153ccdfeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-00ff6f017d731e682f2fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-c8ee07cbb804d96a4c7dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-a03067fbd0651bec342eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-ce361e134e986a064bbbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-9cad71d37131a379dde7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000000-2d5c983f96f986aa813aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-5ddf45eaa347f7fb3ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-a3715899a7ad70b49049View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-9a1aaf4443f74d25ebc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9000000000-a1556a87c383b2722551View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-ef256c654c926c87c07aView in MoNA
ChemSpider ID10653
ChEMBL IDCHEMBL3183973
KEGG Compound IDNot Available
Pubchem Compound ID11124
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30062
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZT15-A
EAFUS ID2482
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003661
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
harsh
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  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