Ethyl 2-Oxo-2-(2-oxocyclohexyl)acetate - CAS 5396-14-5

Catalog:	BB028416
Product Name:	Ethyl 2-Oxo-2-(2-oxocyclohexyl)acetate
CAS:	5396-14-5
Synonyms:	2-oxo-2-(2-oxocyclohexyl)acetic acid ethyl ester; ethyl 2-oxo-2-(2-oxocyclohexyl)acetate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
Description:	Ethyl 2-Oxo-2-(2-oxocyclohexyl)acetate (CAS# 5396-14-5) is a useful research chemical.
Molecular Weight:	198.22
Molecular Formula:	C10H14O4
Canonical SMILES:	CCOC(=O)C(=O)C1CCCCC1=O
InChI:	InChI=1S/C10H14O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7H,2-6H2,1H3
InChI Key:	SIQOFNOENHOIFT-UHFFFAOYSA-N
Boiling Point:	318.1 °C at 760 mmHg
Density:	1.161 g/cm³
MDL:	MFCD00463690
LogP:	0.87790

Publication Number	Title	Priority Date
JP-2020521757-A	URAT1 inhibitor that promotes uric acid excretion	20170526
CA-3066604-A1	Composition for regulating plant growth, method for treating plants therewith, and active ingredient thereof	20160617
EP-3473098-A1	Composition for regulating plant growth, method for treating plants therewith, and active ingredient thereof	20160617
US-2019119193-A1	Composition for regulating plant growth, method for treating plants therewith, and active ingredient thereof	20160617
WO-2017217892-A1	Composition for regulating plant growth, method for treating plants therewith, and active ingredient thereof	20160617

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
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[1006443-01-1]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	257
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.08920892
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.08920892
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3