Ethyl formate (YMDB01684)

Identification

YMDB ID

YMDB01684

Name

Ethyl formate

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Ethyl formate, also known as areginal or ethyl methanoate, 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). Based on a literature review a significant number of articles have been published on Ethyl formate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Aethylformiat
aminate
Areginal
Ethyl ester of formic acid
Ethyl formic ester
Ethyl methanoate
Ethyle
Ethyle(formiate d')
Ethylester kyseliny mravenci
Ethylformiaat
Ethylformic ester
Etile
Etile(formiato di)
Formic acid, ethyl ester
formic acid, ion(1-)
Formic ether
formylate
HCO2 anion
HCOOC2H5
hydrogen carboxylate
methanoate
Mrowczan etylu
Carboxylic acid oxaethane
Ethyle (formiate d')
Formiato de etilo
Carboxylate oxaethane
Ethyl methanoic acid
Ethyle (formiic acid d')
Formate, ethyl ester
Ethyl formic acid
Formic acid ethyl ester

CAS number

109-94-4

Weight

Average: 74.0785
Monoisotopic: 74.036779436

InChI Key

WBJINCZRORDGAQ-UHFFFAOYSA-N

InChI

InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

IUPAC Name

ethyl formate

Traditional IUPAC Name

ethyl formate

Chemical Formula

C₃H₆O₂

SMILES

CCOC=O

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

ethyl ester (CHEBI:52342 )
formate ester (CHEBI:52342 )

Physical Properties

State

Liquid

Charge

Melting point

-79.6 °C

Experimental Properties

Property	Value	Reference
Water Solubility	88.2 mg/mL at 25 oC [HANSCH,C et al. (1968)]	PhysProp
LogP	0.23 [HANSCH,C ET AL. (1995)]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	305 g/L	ALOGPS
logP	0.38	ALOGPS
logP	0.23	ChemAxon
logS	0.61	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	17.67 m³·mol⁻¹	ChemAxon
Polarizability	7.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Alcohol	FDB003253
Bitter	FDB003253
Cognac	FDB003253
Ethereal	FDB003253
Green	FDB003253
Pungent	FDB003253
Rose	FDB003253

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-af41fd3c13c388901951	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-eb53d7dda3275b010878	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-639550e9e1c74fbbccb1	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-af41fd3c13c388901951	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-eb53d7dda3275b010878	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-9000000000-639550e9e1c74fbbccb1	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-4e7fec3a3563b3646dac	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-f332b78fc3540f1d8cba	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-a60a39738e3d9ba3b245	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-f3f53bc8df222e96faba	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-17cb369d3f239dfc1d35	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-bef1fd03fe4be52d7d20	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-53f92a088cfd840983ef	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-9000000000-3804e6a80d0d30de97a8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-726bddcb8b2753b0a877	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ff7c837564b364e8e251	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9000000000-5a3fa4459d9426fc27f2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-0d069e9b5cbed1eb132c	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	15740
HMDB ID	HMDB0031229
Pubchem Compound ID	8025
Kegg ID	Not Available
ChemSpider ID	7734
FOODB ID	FDB003253
Wikipedia ID	Ethyl_formate
BioCyc ID	Not Available

Structure for #<Compound:0xa9e1e200>