Ethyl Formate
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Basic Info
| Common Name | Ethyl Formate(F05836) |
| 2D Structure | |
| FRCD ID | F05836 |
| CAS Number | 109-94-4 |
| PubChem CID | 8025 |
| Formula | C3H6O2 |
| IUPAC Name | ethyl formate |
| InChI Key | WBJINCZRORDGAQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 |
| Canonical SMILES | CCOC=O |
| Isomeric SMILES | CCOC=O |
| Synonyms |
ETHYL FORMATE
109-94-4
Areginal
Formic acid, ethyl ester
Ethyl methanoate
Formic acid ethyl ester
Aethylformiat
Ethyl formic ester
ethylformate
Ethylformiaat
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound 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). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.079 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 26.1 |
| Monoisotopic Mass | 74.037 |
| Exact Mass | 74.037 |
| XLogP | 0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.6901 |
| P-glycoprotein Substrate | Non-substrate | 0.8204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9510 |
| Non-inhibitor | 0.9486 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9123 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7417 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8305 |
| CYP450 2D6 Substrate | Non-substrate | 0.9406 |
| CYP450 3A4 Substrate | Non-substrate | 0.7723 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6413 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9310 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9650 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8824 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9708 |
| Non-inhibitor | 0.9782 | |
| AMES Toxicity | Non AMES toxic | 0.9610 |
| Carcinogens | Carcinogens | 0.7197 |
| Fish Toxicity | Low FHMT | 0.5492 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9350 |
| Honey Bee Toxicity | High HBT | 0.8251 |
| Biodegradation | Ready biodegradable | 0.9500 |
| Acute Oral Toxicity | III | 0.8009 |
| Carcinogenicity (Three-class) | Non-required | 0.5170 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2125 | LogS |
| Caco-2 Permeability | 1.2946 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6345 | LD50, mol/kg |
| Fish Toxicity | 2.4770 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0309 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Fruits,Dried | New Zealand | 250mg/kg | |||
| Fruits,Dried | Australia | 1mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Ethyl Formate: A Potential Disinfestation Treatment for Eucalyptus Weevil(Gonipterus platensis) (Coleoptera: Curculionidae) in Apples. | J Econ Entomol | 2015 Dec | 26470387 |
| Antioxidant properties of pyroligneous acid obtained by thermochemical conversionof Schisandra chinensis Baill. | Molecules | 2014 Dec 12 | 25514224 |
| Postharvest control of western flower thrips (Thysanoptera: Thripidae) andCalifornia red scale (Hemiptera: Diaspididae) with ethyl formate and its impacton citrus fruit quality. | J Econ Entomol | 2013 Dec | 24498732 |
| Ethyl formate plus methyl isothiocyanate--a potential liquid fumigant for stored grains. | Pest Manag Sci | 2012 Feb | 21780282 |
| Efficacy of vaporised ethyl formate/carbon dioxide formulation againststored-grain insects: effect of fumigant concentration, exposure time and twograin temperatures. | Pest Manag Sci | 2010 Apr | 20014158 |
| Fumigation of wheat using liquid ethyl formate plus methyl isothiocyanate in50-tonne farm bins. | J Econ Entomol | 2008 Apr | 18459432 |
| Evaluation of microwave irradiation for analysis of carbonyl sulfide, carbondisulfide, cyanogen, ethyl formate, methyl bromide, sulfuryl fluoride, propylene oxide, and phosphine in hay. | J Agric Food Chem | 2007 Jan 10 | 17199310 |
| Improved efficacy of ethyl formate against stored grain insects by combinationwith carbon dioxide in a 'dynamic' application. | Pest Manag Sci | 2006 Apr | 16470681 |