Ethyl Acetate
PubChem CID: 8857
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| Compound Synonyms | ETHYL ACETATE, 141-78-6, Ethyl ethanoate, Acetic acid ethyl ester, Acetoxyethane, Vinegar naphtha, Acetic ether, Ethyl acetic ester, Acetic acid, ethyl ester, Ethylacetate, Acetidin, Essigester, EtOAc, Acetic ester, Aethylacetat, Ethylacetat, 1-acetoxyethane, AcOEt, RCRA waste number U112, Ethylacetaat, Octan etylu, FEMA No. 2414, Etile (acetato di), Ethylazetat, Caswell No. 429, Ethyle (acetate d'), Acetate d'ethyle, Acetato de etilo, Ethyl acetate (natural), Ethylester kyseliny octove, CHEBI:27750, Essigsaeureethylester, acetic-acid-ethylester, HSDB 83, NSC 70930, Ethylether, CCRIS 6036, acet-ethylester, acet-eth-ester, Ethyl ester of acetic acid, EINECS 205-500-4, MFCD00009171, NSC-70930, CH3-CO-O-CH3, EPA Pesticide Chemical Code 044003, UNII-76845O8NMZ, Ethyl acetate [NF], DTXSID1022001, AI3-00404, 76845O8NMZ, DTXCID602001, EC 205-500-4, ETHYL ACETATE (1-13C), NSC70930, Ethyl acetate (NF), NCGC00091766-01, E1504, ETHYL ACETATE (II), ETHYL ACETATE [II], Ethyl acetate, ACS reagent, ETHYL ACETATE (MART.), ETHYL ACETATE [MART.], Ethyl acetate, Ethyl ethanoate, Essigester [German], Ethylacetaat [Dutch], Aethylacetat [German], Octan etylu [Polish], ethyl-acetate, ETHYL ACETATE (EP MONOGRAPH), ETHYL ACETATE [EP MONOGRAPH], acetic acid ethyl, Acetate d'ethyle [French], Acetato de etilo [Spanish], Ethyl acetate, ACS reagent, >=99.5%, CAS-141-78-6, Etile (acetato di) [Italian], Ethyle (acetate d') [French], Ethyl acetate Solution in Methanol, 100ug/mL, Ethylester kyseliny octove [Czech], UN1173, CH3COOC2H5, RCRA waste no. U112, ethylaceate, ethylactate, ethylacteate, Etylacetate, ehtyl acetate, ethanol acetate, ethly acetate, ethyl acteate, ethyl_acetate, ehyl acetate, ethl acetate, ethy acetate, ethyl aceate, ethyl actate, etyl acetate, Acetyl ester, 1-ethyl acetate, 2~ethyl acetate, acetic ethyl ester, Etile(acetato di), Et-OAc, Ethyle(acetate d'), Caswell No 429, acetic acid ethylester, Ethyl Acetate, HPLC, CH3CO2Et, Ethyl acetate HPLC grade, Ethyl acetate, for HPLC, Ethyl acetate, 99.9%, Ethyl acetate, ACS grade, CH3CO2CH2CH3, Epitope ID:116868, ETHYL ACETATE [MI], Ethyl acetate, HPLC Grade, CH3CO2C2H5, ETHYL ACETATE [FCC], ETHYL ACETATE [FHFI], ETHYL ACETATE [HSDB], Ethyl acetate, >=99.5%, WLN: 2OV1, CHEMBL14152, ACETIC ACID,ETHYL ESTER, Ethyl acetate, AR, >=99%, Ethyl acetate, LR, >=99%, ETHYL ACETATE [USP-RS], ETHYL ACETATE [WHO-DD], Ethyl acetate, analytical standard, Ethyl acetate, Environmental Grade, Ethyl acetate, anhydrous, 99.8%, AAA14178, Ethyl acetate, 99.9% low benzene, Tox21_111166, Tox21_202512, BDBM50128823, c0036, MSK6707-100M, STL282717, Ethyl acetate, >=99%, FCC, FG, Ethyl acetate, HPLC grade, 99.8%, AKOS000121947, Ethyl acetate, Spectrophotometric Grade, UN 1173, Ethyl acetate, for HPLC, >=99.5%, Ethyl acetate, for HPLC, >=99.7%, Ethyl acetate, for HPLC, >=99.8%, NCGC00260061-01, 1ST6707-100M, Ethyl acetate, biotech. grade, >=99.8%, Ethyl acetate, ReagentPlus(R), >=99.8%, Ethyl acetate, tested according to Ph.Eur., A0030, Ethyl acetate 100 microg/mL in Acetonitrile, Ethyl acetate, natural, >=99%, FCC, FG, Ethyl acetate, SAJ first grade, >=99.0%, NS00004207, Q0040, EN300-31487, Ethyl acetate [UN1173] [Flammable liquid], Ethyl acetate, for HPLC, >=99.8% (GC), Ethyl acetate, JIS special grade, >=99.5%, C00849, D02319, A807811, Q407153, Ethyl acetate, Laboratory Reagent, >=99.0% (GC), Ethyl acetate, UV-IR min. 99.8%, isocratic grade, F0001-0489, InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H, Ethyl acetate, puriss. p.a., ACS reagent, >=99.5% (GC), Ethyl acetate, United States Pharmacopeia (USP) Reference Standard, Ethylacetate, pure, meets the analytical specifications of Ph. Eur., Ethyl Acetate, Pharmaceutical Secondary Standard, Certified Reference Material, Ethyl acetate, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC), Ethyl acetate, puriss. p.a., free of higher boiling impurities, >=99.9% (GC), Ethyl acetate, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99.5% (GC), 205-500-4 |
|---|---|
| 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 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in cereal crops, radishes, fruit juices, beer, wine, spirits etc. and produced by Anthemis nobilis (Roman chamomile) and Rubus subspecies It is used in artificial fruit essences. It is used as a solvent in the manufacture of modified hop extract and decaffeinated tea or coffeeand is also used for colour and inks used to mark fruit or vegetables In the field of entomology, ethyl acetate is an effective asphyxiant for use in insect collecting and study. In a killing jar charged with ethyl acetate, the vapors will kill the collected (usually adult) insect quickly without destroying it. Because it is not hygroscopic, ethyl acetate also keeps the insect soft enough to allow proper mounting suitable for a collection. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q99714, P25779, P00352, Q9R1A7, P43220, P07711 |
| Iupac Name | ethyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT483, NPT149, NPT94 |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEKOWRVHYACXOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.204 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 0.574 |
| Synonyms | 1-acetoxyethane, Acetate ethyl ester, Acetate, ethyl ester, Acetic acid ethyl ester, Acetic acid, ethyl ester, Acetic ester, Acetic ether, Acetic-acid-ethylester, Acetidin, Acetoxyethane, Acetyl ester, AcOEt, CH3-CO-O-CH3, Dibutylamine, Essigester, Essigsaeureethylester, Ethyl acetic acid, Ethyl acetic ester, Ethyl ester of acetic acid, Ethyl ethanoate, Ethyl ethanoic acid, Ethylacetat, Ethylazetat, EtOAc, Vinegar naphtha, 1-Acetoxyethane, Ethyl ester OF acetic acid, acetic-acid-ester, ethyl acetate, ethyl acetate, ethyl acetate*, ethyl acetateb, ethyl ester |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl Acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| 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 | -0.7141571999999999 |
| Inchi | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 |
| Smiles | CCOC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
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FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608 - 113. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127 - 114. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 115. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172363093 - 116. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:ISBN:9780387706375 - 117. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269 - 118. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958 - 119. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731 - 120. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 121. Outgoing r'ship
FOUND_INto/from Telosma Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080410 - 122. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:ISBN:9788172360818 - 123. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 124. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 125. Outgoing r'ship
FOUND_INto/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 126. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 128. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all - 129. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all