Ethyl 2-(Ethoxymethylene)-3-oxobutanoate - CAS 3788-94-1

Catalog:	BB023457
Product Name:	Ethyl 2-(Ethoxymethylene)-3-oxobutanoate
CAS:	3788-94-1
Synonyms:	(2E)-2-(ethoxymethylidene)-3-oxobutanoic acid ethyl ester; ethyl (2E)-2-(ethoxymethylidene)-3-oxobutanoate

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Computed Properties

IUPAC Name:	ethyl (2E)-2-(ethoxymethylidene)-3-oxobutanoate
Description:	Ethyl 2-(Ethoxymethylene)-3-oxobutanoate (CAS# 3788-94-1) is a useful research chemical.
Molecular Weight:	186.21
Molecular Formula:	C9H14O4
Canonical SMILES:	CCOC=C(C(=O)C)C(=O)OCC
InChI:	InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3/b8-6+
InChI Key:	FNASCUBBFNCFQO-SOFGYWHQSA-N
Boiling Point:	268.8 °C at 760 mmHg
Density:	1.049 g/cm³
MDL:	MFCD09959866
LogP:	1.05890

Publication Number	Title	Priority Date
CN-112939974-A	Preparation method of azabenzoazulene derivative	20210311
WO-2021181122-A1	Gpr52 modulator compounds	20200313
WO-2021160680-A1	Pesticidally active cyclic amine compounds	20200211
US-2021008057-A1	Substituted heterocycles as antiviral agents	20190711
WO-2021007488-A1	Substituted heterocycles as antiviral agents	20190711

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GHS Hazard Statement:	H302 (50%): 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:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	186.08920892
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1