Ethyl 2-benzylacetoacetate - CAS 620-79-1

Catalog:	BB031406
Product Name:	Ethyl 2-benzylacetoacetate
CAS:	620-79-1
Synonyms:	ethyl 2-benzyl-3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-benzyl-3-oxobutanoate
Description:	Ethyl 2-benzylacetoacetate (CAS# 620-79-1) is a compound useful in organic synthesis.
Molecular Weight:	220.26
Molecular Formula:	C13H16O3
Canonical SMILES:	CCOC(=O)C(CC1=CC=CC=C1)C(=O)C
InChI:	InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChI Key:	XDWQYMXQMNUWID-UHFFFAOYSA-N
Boiling Point:	276 °C
Density:	1.036 g/cm³
Solubility:	241.7 mg/L at 25 °C (est)
Appearance:	Colorless to pale yellow liquid
MDL:	MFCD00009156
LogP:	1.99740

Publication Number	Title	Priority Date
RU-2752940-C1	Method for producing substituted 5-hydroperoxy-5-alkyl-1,2-dioxolan-3-s	20201214
CN-111892568-A	Daphnetin derivative serving as agonist as well as pharmaceutical composition and application of daphnetin derivative	20200903
CN-111925349-A	Daphnetin derivative as inhibitor and application and pharmaceutical composition thereof	20200903
US-2021139616-A1	Photopolymerization Synergist	20191113
JP-2020115848-A	Seamless capsule, filter and smoking device including the same	20191011

PMID	Publication Date	Title	Journal
22199902	20111201	Ethyl 4-acetamido-3-acet-oxy-2-benzyl-3-methyl-butano-ate	Acta crystallographica. Section E, Structure reports online
21754840	20110601	Triethyl-ammonium [2-eth-oxy-carbonyl-2-(2-methyl-benz-yl)-6,9-dinitro-3-oxo-bicyclo-[3.3.1]non-6-en-8-yl-idene]azinate	Acta crystallographica. Section E, Structure reports online

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[17746-05-3]
Undecanoyl chloride
[70199-62-1]
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[35153-16-3]
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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.109944368
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	220.109944368
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5