Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:43 UTC
Update date2018-05-28 23:11:21 UTC
Primary IDFDB003253
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl formate
DescriptionFound in various foods, e.g. cooked apple, orange juice, pineapple, other fruits, raw cabbage, coffee, black tea, wheat bread, white clover, sorghum. It is used as a flavouring agent.
CAS Number109-94-4
Structure
Thumb
Synonyms
SynonymSource
AethylformiatChEBI
AreginalChEBI
Carboxylic acid oxaethaneChEBI
Ethyl formic esterChEBI
Ethyl methanoateChEBI
Ethyle (formiate d')ChEBI
EthylformiaatChEBI
Formiato de etiloChEBI
Formic acid, ethyl esterChEBI
Formic etherChEBI
Carboxylate oxaethaneGenerator
Ethyl methanoic acidGenerator
Ethyle (formiic acid d')Generator
Formate, ethyl esterGenerator
Ethyl formic acidGenerator
Ethyl ester OF formic acidHMDB
Ethylformic esterHMDB
Formic acid ethyl esterHMDB
Ethyl ester of formic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility305 g/LALOGPS
logP0.38ALOGPS
logP0.23ChemAxon
logS0.61ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.67 m³·mol⁻¹ChemAxon
Polarizability7.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H6O2
IUPAC nameethyl formate
InChI IdentifierInChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
InChI KeyWBJINCZRORDGAQ-UHFFFAOYSA-N
Isomeric SMILESCCOC=O
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 48.64%; H 8.16%; O 43.20%DFC
Melting PointMp -80.5°DFC
Boiling PointBp 54°DFC
Experimental Water Solubility88.2 mg/mL at 25 oCHANSCH,C et al. (1968)
Experimental logP0.23HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.92DFC
Refractive Indexn20D 1.3598DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-af41fd3c13c388901951View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-eb53d7dda3275b010878View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-639550e9e1c74fbbccb1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-af41fd3c13c388901951View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-eb53d7dda3275b010878View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0059-9000000000-639550e9e1c74fbbccb1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-4e7fec3a3563b3646dacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-f332b78fc3540f1d8cbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9000000000-a60a39738e3d9ba3b245View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-f3f53bc8df222e96fabaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-17cb369d3f239dfc1d35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-bef1fd03fe4be52d7d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-53f92a088cfd840983efView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7734
ChEMBL IDCHEMBL44215
KEGG Compound IDNot Available
Pubchem Compound ID8025
Pubchem Substance IDNot Available
ChEBI ID52342
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31229
CRC / DFC (Dictionary of Food Compounds) IDCTZ11-V:CTZ11-V
EAFUS ID1202
Dr. Duke IDETHYL-FORMATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID109-94-4
GoodScent IDrw1015051
SuperScent IDNot Available
Wikipedia IDEthyl_formate
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
pungent
  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
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.
alcohol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac
  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
MSDSshow
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).