Compound: ethyl acetoacetate
SMILES: O=C(OCC)CC(=O)C
InChIKey: XYIBRDXRRQCHLP-UHFFFAOYSA-N
Synonyms: ethyl acetoacetate, ethyl 3-oxobutanoate, 141-97-9, ethyl acetylacetate, ethyl 3-oxobutyrate, diacetic ether, 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, ACETOACETIC ACID ETHYL ESTER, ethyl beta-ketobutyrate, Ethylacetacetat, 1-Ethoxybutane-1,3-dione, ethyl-acetoacetate, Acetoctan ethylnaty, FEMA No. 2415, Ethylester kyseliny acetoctove, IZP61H3TB1, DTXSID2027092, NSC-8657, CHEBI:4893, DTXCID207092, NSC-657, NSC-37390, RefChem:5807, 205-516-1, ETHYLACETOACETATE, 3-Oxobutyric Acid Ethyl Ester, 3-Oxo-butyric acid ethyl ester, NSC 8657, EAA, MFCD00009199, butanoic acid, 3-oxo-ethyl ester, Butanoic-1,2,3,4-13C4 acid, 3-oxo-, ethyl ester, ETHYL ACETOACETATE (3,4-13C2), Ethylacetacetat [Czech], Acetoctan ethylnaty [Czech], CCRIS 1343, HSDB 402, EINECS 205-516-1, Acetoacetic acid ethylester, UNII-IZP61H3TB1, Ethylester kyseliny acetoctove [Czech], Ethyl 3-hydroxy-2-butenoate, ethylacetoaceate, AI3-00066, ethyl acetoaceate, ethyl acetoacetat, ethyl acetoactate, etyl acetoacetate, EAC, Ethyl-3-oxobutyrate, ethyl-3-oxobutanoate, ethyl 3-oxo-butyrate, ethyl 3-oxo-butanoate, ethyl-3-oxo-butanoate, acetoacetate ethyl ester, ethyl alpha-acetoacetate, Ethyl acetoacetate, EAA, ethyl 3-keto-n-butanoate, Ethyl acetoacetate, 99%, Ethyl acetoacetate (EAA), bmse000944, EC 205-516-1, Ethyl acetoacetate, natural, ETHYL 3-OXYBUTANOATE, SCHEMBL15500, SCHEMBL95375, Ethyl acetoacetate, >=99%, Ethyl acetoacetate (Standard), SCHEMBL693397, WLN: 2OV1V1, CHEMBL169176, ethyl 2-methyl-3-oxopropionate, orb1707324, SCHEMBL4134834, SCHEMBL6933316, ETHYL ACETOACETATE [MI], 3-oxo-butanoic acid ethyl ester, ETHYL ACETOACETATE [FCC], SCHEMBL18129766, FEMA 2415, HY-Y1093R, ETHYL ACETOACETATE [FHFI], ETHYL ACETOACETATE [HSDB], NSC8657, HY-Y1093, STR00044, Tox21_200645, BBL012204, EBC-47348, MSK014087, s6024, SBB040867, 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 (1,3-13C2), Ethyl acetoacetate, natural, >=97%, FG, Ethyl acetoacetate, ReagentPlus(R), 99%, A0649, CS-0016216, NS00008361, ST50214457, EN300-19204, C03500, G75780, Q47192, Ethyl acetoacetate, Vetec(TM) reagent grade, 98%, F044857, 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
Theoretical properties:
molecular_formula: C6H10O3
molecular_weight: 130.14 g/mol
exact_mass: 130.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: PLEASANT GREEN, FRUITY, RUM ODOR
boiling_point: 363 °F at 760 mmHg (USCG, 1999)
melting_point: less than -112 °F (USCG, 1999)
density: 1.028 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: SOL IN ABOUT 35 PARTS WATER
flash_point: 135 °F (USCG, 1999)
vapor_pressure: 0.78 [mmHg]
Descriptions:
pubchem: Ethyl acetoacetate is an ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol. It has a role as an antibacterial agent, a flavouring agent and a plant metabolite. It is functionally related to an acetoacetic acid.
chebi: An ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is a colorless liquid. It is widely used as a chemical intermediate in the production of a wide variety of compounds.