Ethyl acetoacetate
PubChem CID: 8868
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| Compound Synonyms | ethyl acetoacetate, ethyl 3-oxobutanoate, 141-97-9, ethyl acetylacetate, diacetic ether, ethyl 3-oxobutyrate, Butanoic acid, 3-oxo-, ethyl ester, Acetoacetic ester, acetoacetic acid, ethyl ester, ethyl acetylacetonate, 3-oxobutanoic acid ethyl ester, Active acetylacetate, Ethyl acetyl acetate, active acetyl acetate, ethyl beta-ketobutyrate, Ethylacetacetat, ACETOACETIC ACID ETHYL ESTER, ethyl-acetoacetate, Acetoctan ethylnaty, 3-Oxo-butyric acid ethyl ester, 1-Ethoxybutane-1,3-dione, ETHYLACETOACETATE, 3-Oxobutyric Acid Ethyl Ester, FEMA No. 2415, NSC 8657, Ethylester kyseliny acetoctove, CCRIS 1343, HSDB 402, UNII-IZP61H3TB1, EAA, EINECS 205-516-1, IZP61H3TB1, ethyl-3-oxobutanoate, CHEBI:4893, DTXSID2027092, AI3-00066, butanoic acid, 3-oxo-ethyl ester, NSC-8657, ETHYL 3-OXYBUTANOATE, DTXCID207092, ethyl 2-methyl-3-oxopropionate, NSC-657, EC 205-516-1, NSC-37390, ETHYL ACETOACETATE (3,4-13C2), Ethylacetacetat [Czech], Acetoctan ethylnaty [Czech], ETHYL ACETOACETATE (3-13C), ETHYL ACETOACETATE (1,3-13C2), MFCD00009199, Acetoacetic acid ethylester, Ethyl acetoacetate (EAA), Ethylester kyseliny acetoctove [Czech], ethylacetoaceate, ethyl acetoaceate, ethyl acetoacetat, ethyl acetoactate, etyl acetoacetate, EAC, Ethyl-3-oxobutyrate, ethyl 3-ketobutyrate, ethyl 3-oxo-butyrate, DIACETIC ESTER, ethyl 3-oxo-butanoate, ethyl-3-oxo-butanoate, acetoacetate ethyl ester, ethyl alpha-acetoacetate, ethyl 3-keto-n-butanoate, Ethyl acetoacetate, 99%, bmse000944, Ethyl acetoacetate, natural, SCHEMBL15500, Ethyl 3-hydroxy-2-butenoate, Ethyl acetoacetate, >=99%, ethyl 3-oxidanylidenebutanoate, Ethyl acetoacetate (Standard), WLN: 2OV1V1, ETHYL ACETONECARBOXYLATE, 3-ketobutyric acid ethyl ester, CHEMBL169176, ETHYL ACETOACETATE [MI], 3-oxo-butanoic acid ethyl ester, ETHYL ACETOACETATE [FCC], FEMA 2415, HY-Y1093R, ETHYL ACETOACETATE [FHFI], ETHYL ACETOACETATE [HSDB], NSC8657, BCP29449, HY-Y1093, STR00044, Tox21_200645, BBL012204, s6024, STL163546, AKOS000118955, Ethyl acetoacetate, >=98.0% (GC), Ethyl acetoacetate, analytical standard, FE12158, Ethyl acetoacetate, >=99%, FCC, FG, NCGC00248778-01, NCGC00258199-01, CAS-141-97-9, Ethyl acetoacetate, natural, >=97%, FG, Ethyl acetoacetate, ReagentPlus(R), 99%, A0649, CS-0016216, NS00008361, EN300-19204, C03500, G75780, Q47192, Ethyl acetoacetate, Vetec(TM) reagent grade, 98%, Ethyl acetoacetate, Lonza quality, >=99.0% (GC), Ethyl acetoacetate, puriss. p.a., >=99.0% (GC), F1908-0178, Z104473158, InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H, 205-516-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and aminopyrine, and vitamin B1, as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food. |
| Classyfire Subclass | Beta-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-oxobutanoate |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Inchi Key | XYIBRDXRRQCHLP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | 3-Oxo-butyric acid ethyl ester, 3-Oxobutanoic acid ethyl ester, Butanoic acid, 3-oxo-ethyl ester, Ethyl 3-oxobutanoate, Ethyl 3-oxobutyrate, Ethyl acetoacetate, 1-Ethoxybutane-1,3-dione, 3-Ketobutyric acid ethyl ester, 3-Oxobutyric acid ethyl ester, Acetoacetic acid ethyl ester, Active acetyl acetate, Diacetic ether, Ethyl 3-oxidanylidenebutanoate, Ethyl acetyl acetate, Ethyl acetylacetate, Ethyl acetylacetonate, Ethyl beta-ketobutyrate, 3-Ketobutyrate ethyl ester, 3-Oxobutanoate ethyl ester, 3-Oxobutyrate ethyl ester, Acetoacetate ethyl ester, Active acetyl acetic acid, Ethyl 3-oxidanylidenebutanoic acid, Ethyl 3-oxobutanoic acid, Ethyl 3-oxobutyric acid, Ethyl acetyl acetic acid, Ethyl acetylacetic acid, Ethyl acetylacetonic acid, Ethyl b-ketobutyrate, Ethyl b-ketobutyric acid, Ethyl beta-ketobutyric acid, Ethyl β-ketobutyrate, Ethyl β-ketobutyric acid, Ethyl acetoacetic acid, EAA, Ethyl 3-hydroxy-2-butenoate, FEMA 2415, Ethyl acetoacetate, 1,3-(14)C-labeled, Ethyl acetoacetate, 2,4-(14)C-labeled, Ethyl acetoacetate, 2-(14)C-labeled, Ethyl acetoacetate, 1,2-(14)C-labeled, Ethyl acetoacetate, 3-(14)C-labeled, Ethyl acetoacetate, 14c4-labeled, ethyl acetoacetate |
| Substituent Name | Fatty acid ester, Beta-keto acid, Fatty acyl, 1,3-dicarbonyl compound, Ketone, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Ethyl acetoacetate |
| Kingdom | Organic compounds |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| 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 |
| Inchi | InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 |
| Smiles | CCOC(=O)CC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-keto acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933