Ethyl acrylate
PubChem CID: 8821
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| Compound Synonyms | ETHYL ACRYLATE, 140-88-5, Acrylic acid ethyl ester, ethyl prop-2-enoate, 2-Propenoic acid, ethyl ester, Ethyl propenoate, Ethyl 2-propenoate, Ethylacrylaat, Ethylakrylat, Etil acrilato, Ethyl acrylate, inhibited, Aethylacrylat, Etilacrilatului, Ethoxycarbonylethylene, Acrylic acid, ethyl ester, Acrylate d'ethyle, Carboset 511, Akrylanem etylu, Acrylsaeureaethylester, Ethyl acrylate (inhibited), Ethyl propenoate, inhibited, NCI-C50384, FEMA No. 2418, FEMA Number 2418, Ethyl acrylate (natural), Acrylic acid, ethyl ester (inhibited), Etilacrilatului [Romanian], RCRA waste number U113, Ethylester kyseliny akrylove, NSC 8263, CCRIS 248, 2-Propenoic Acid Ethyl Ester, HSDB 193, ETHYL-D5 ACRYLATE, EINECS 205-438-8, ethyl 2E-propenoate, BRN 0773866, DTXSID4020583, UNII-71E6178C9T, AI3-15734, NSC-8263, Etilacrilatului(roumanian), CH2=CHCOOC2H5, 71E6178C9T, DTXCID00583, CHEBI:82327, Ethyl ester of 2-propenoic acid, EC 205-438-8, 4-02-00-01460 (Beilstein Handbook Reference), 35717-06-7, WE(2:0/3:1(2E)), Ethyl Acrylate (Stabilized with 4-methoxyphenol), ETHYL ACRYLATE (IARC), ETHYL ACRYLATE [IARC], Ethylakrylat [Czech], Ethylacrylaat [Dutch], Aethylacrylat [German], Ethylacrylate, Etil acrilato [Italian], Akrylanem etylu [Polish], Acrylate d'ethyle [French], Acrylsaeureaethylester [German], Ethylester kyseliny akrylove [Czech], UN1917, RCRA waste no. U113, MFCD00009188, Acrylic acid-ethyl ester, SCHEMBL3180, ETHYL ACRYLATE [MI], ETHYL ACRYLATE [FCC], CHEMBL52084, ETHYL ACRYLATE [FHFI], ETHYL ACRYLATE [HSDB], WLN: 2OV1U1, Ethyl acrylate, inhibited [UN1917] [Flammable liquid], FEMA 2418, FEMA-2418, NSC8263, Ethyl acrylate, analytical standard, BCP06341, Tox21_202513, BBL011497, LMFA07010505, STL146609, Ethyl Acrylate, stabilized with MEHQ, AKOS005721113, Ethyl Acrylate (stabilized with MEHQ), NCGC00091041-01, NCGC00260062-01, CAS-140-88-5, VS-02962, Propenoic acid,ethyl ester (ethylacrylate), DB-042537, Ethyl Acrylate 1000 microg/mL in Methanol, A0143, Ethyl acrylate, >=99.5%, stabilized, FG, NS00006376, EN300-19964, Ethyl acrylate, SAJ first grade, >=99.0%, C19238, Ethyl Acrylate stabilized with 10 - 20 ppm MEHQ, Q343014, PROPENOIC ACID,ETHYL ESTER (ETHYLACRYLATE), Ethyl acrylate, inhibited [UN1917] [Flammable liquid], F1908-0175, Ethyl acrylate, contains 10-20 ppm MEHQ as inhibitor, 99%, InChI=1/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H, 2-Propenoic acid, 1,1'-((dihydro-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazine-1,3(2H,4H)-diyl)di-2,1-ethanediyl) ester, 205-438-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)C=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient Although there are some reports claiming that ethyl acrylate is a carcinogen, major respected bodies regard the evidence of human carcinogenicity as weak and/or inconsistent. The International Agency for Research on Cancer stated, "Overall evaluation, Ethyl acrylate is possibly carcinogenic to humans (Group 2B)." The United States Environmental Protection Agency (EPA) states, "Human studies on occupational exposure to ethyl acrylate. have suggested a relationship between exposure to the chemical(s) and colorectal cancer, but the evidence is conflicting and inconclusive. In a study by the National Toxicology Program (NTP), increased incidences of squamous cell papillomas and carcinomas of the forestomach were observed in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). However, the NTP recently determined that these data were not relevant to human carcinogenicity and removed ethyl acrylate from its list of carcinogens." (Occupational exposure generally involves exposure that occurs regularly, over an extended period of time.), Ethyl acrylate is an organic compound primarily used in the preparation of various polymers. It is a clear liquid with an acrid penetrating odor. The human nose is capable of detecting this odor at a thousand times lower concentration then is considered harmful if continuously exposed for some period of time. Ethyl acrylate is found in pineapple. |
| Classyfire Subclass | Acrylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIGUQPWFLRLWPJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 2-Propenoic Acid Ethyl Ester, 2-Propenoic acid, ethyl ester, 2-Propenoic acid, ethyl ester, homopolymer, Acrylate ethyl ester, Acrylic acid ethyl ester, Acrylic acid, ethyl ester, Acrylic acid, ethyl ester (inhibited), Aethylacrylat, Akrylanem etylu, Carboset 511, CH2=CHCOOC2H5, Ethoxycarbonylethylene, Ethyl 2-propenoate, Ethyl 2-propenoate, homopolymer, Ethyl acrylate, Ethyl acrylate (inhibited), Ethyl acrylate homopolymer, Ethyl acrylate polymer, Ethyl acrylate, inhibited, Ethyl acrylate, inhibited [UN1917] [Flammable liquid], Ethyl ester of 2-propenoic acid, Ethyl propenoate, Ethyl propenoate, inhibited, Ethylacrylaat, Ethylakrylat, Ethylester kyseliny akrylove, Etil acrilato, Etilacrilatului, Etilacrilatului [romanian], Etilacrilatului(roumanian), FEMA 2418, Poly(acrylic acid, ethyl ester), Poly(ethyl acrylate), Polyethylacrylate, Propenoic acid,ethyl ester (ethylacrylate), Ethyl acrylic acid, 2-Propenoic acid ethyl ester, CH2=chcooc2h5, Ethyl ester OF 2-propenoic acid, Ethyl 2E-propenoic acid, acrylic acid ethyl ester, ethyl acrylate |
| Substituent Name | Enoate ester, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC(=O)OC |
| Compound Name | Ethyl acrylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0943253999999998 |
| Inchi | InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 |
| Smiles | CCOC(=O)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acrylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosas (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bromelia Ananas (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991