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Showing Compound Propyl formate (FDB019970)

Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2019-11-26 03:18:12 UTC
Primary IDFDB019970
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl formate
DescriptionPropyl formate, also known as fema 2943 or HCOOCH2CH2CH3, 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). Propyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl formate is a sweet, berry, and bitter tasting compound. Propyl formate is found, on average, in the highest concentration within milk (cow). Propyl formate has also been detected, but not quantified in, apples and pineapples. This could make propyl formate a potential biomarker for the consumption of these foods.
CAS Number110-74-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Propyl formic acidGenerator
FEMA 2943HMDB
Formiate de propyleHMDB
Formic acid, propyl esterHMDB
HCOOCH2CH2CH3HMDB
N-Propyl formateHMDB
N-Propyl methanoateHMDB
Propyl ester OF formic acidHMDB
Propyl formatesHMDB
Propyl methanoateHMDB
Propylester kyseliny mravenciHMDB
N-propyl formatebiospider
N-propyl methanoatebiospider
Propyl ester of formic acidbiospider
Propyl formatedb_source
Propyl formates [UN1281] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility108 g/LALOGPS
logP0.93ALOGPS
logP0.75ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.19 m³·mol⁻¹ChemAxon
Polarizability9.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8O2
IUPAC namepropyl formate
InChI IdentifierInChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyKFNNIILCVOLYIR-UHFFFAOYSA-N
Isomeric SMILESCCCOC=O
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.53%; H 9.15%; O 36.32%DFC
Melting PointMp -92.9°DFC
Boiling PointBp 80-82°DFC
Experimental Water Solubility22 mg/mL at 22 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.83HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.91DFC
Refractive Indexn20D 1.3779DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPropyl formate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-01e41fef56d5b1410091Spectrum
GC-MSPropyl formate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-172df0b26fbf2ba1be88Spectrum
GC-MSPropyl formate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-01e41fef56d5b1410091Spectrum
GC-MSPropyl formate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-172df0b26fbf2ba1be88Spectrum
Predicted GC-MSPropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9000000000-f45ca8c92f103153c362Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9000000000-ab68bd02df5cc6eaa043Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-916d73b8578d59326203Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bff9220df8f7824797aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0243c2852b58619fd510Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-9000000000-bd4c0aed32d4742b8a0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a215717636fb72fb2773Spectrum
NMRNot Available
ChemSpider ID7782
ChEMBL IDCHEMBL2270393
KEGG Compound IDNot Available
Pubchem Compound ID8073
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40253
CRC / DFC (Dictionary of Food Compounds) IDHLG71-V:MHD11-P
EAFUS ID3216
Dr. Duke IDPROPYL-FORMATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034091
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.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).