Showing metabocard for Propyl formate (BMDB0040253)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:41:22 UTC
Update Date2020-06-04 19:33:33 UTC
MCDB ID BMDB0040253
Secondary Accession Numbers
  • BMDB40253
Metabolite Identification
Common 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 exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namepropyl formate
Traditional Namepropyl formate
CAS Registry Number110-74-7
SMILES
CCCOC=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyKFNNIILCVOLYIR-UHFFFAOYSA-N
Chemical Taxonomy
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
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-92.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility22 mg/mL at 22 °CNot Available
LogP0.83Not Available
Predicted Properties
PropertyValueSource
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-01e41fef56d5b14100912017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-172df0b26fbf2ba1be882017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-01e41fef56d5b14100912018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-172df0b26fbf2ba1be882018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-f45ca8c92f103153c3622017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9000000000-ab68bd02df5cc6eaa0432016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-916d73b8578d593262032016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bff9220df8f7824797aa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0243c2852b58619fd5102016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-9000000000-bd4c0aed32d4742b8a0a2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a215717636fb72fb27732016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9000000000-6b26e0a73a2a0b090c7c2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-e90936dc4b6079eab50d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-c7bec311c96af196bdbd2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-00d608ff3b7d8747bb672021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-4b93536ddd3b6c0bcfcb2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b88ffd58daedceb450d72021-09-24View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified2 +/- 1 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
Detected and Quantified2.3 +/- 3.3 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
HMDB IDHMDB0040253
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019970
KNApSAcK IDNot Available
Chemspider ID7782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8073
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .