Ethyl 2-cyanoacetoacetate

CAT: 0127-OR40686-01Size: 250 mgDry Ice: NoHazardous: No

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CAS Number

634-55-9

Synonyms

2- (Ethoxycarbonyl) -3-oxobutanenitrile, Ethyl 2-cyano-3-oxobutanoate, Ethyl 2-acetyl-2-cyanoethanoate

MDL Number

MFCD00043487

Purity

95%

Smiles

CCOC (=O) C (C#N) C (=O) C

Additionnal Information

Mixture of keto/enol tautomers (1:2)

Chemical Information

Ethyl 2-cyanoacetoacetate

Ethyl 2-cyanoacetoacetate is an ethyl ester and an alpha-substituted cyanoacetate ester.

CAS Number	634-55-9
PubChem CID	136455
IUPAC Name	ethyl 2-cyano-3-oxobutanoate
Molecular Formula	C7H9NO3
Molecular Weight	155.15
XLogP	0.3
Topological Polar Surface Area	67.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	11
Formal Charge	0
Complexity	213

SMILES

CCOC(=O)C(C#N)C(=O)C

InChI

InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3

InChIKey

NWOKVFOTWMZMHL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 634-55-9

CID: 136455

Formula: C7H9NO3

MW: 155.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.15
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	155.058243149
Monoisotopic Mass	155.058243149
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR4301	Ethyl 4-cyanoacetoacetate
OR1078287-01	Ethyl 2-Ethyl-2-methylacetoacetate
PC107990	Ethyl 2- (2,2,2-trifluoroethoxy) ethyl ether
OR1003496-01	Ethyl ((2-[ethyl (methyl) aminio]ethyl) ) amine
OR1068962-01	Ethyl 2-ethyl-4-oxocyclopentanecarboxylate
OR1089356-01	Ethyl 4-ethyl-2-formylbenzoate
OR1091010-01	Ethyl 3-ethyl-2-methylbenzoate
PC1022132-01	Ethyl 2- (5-ethyl-2-fluorophenyl) -2-oxoacetate
OR1043992-01	Ethyl (2- (Thiophen-2-yl) ethyl) carbamate
PC1027057-01	2- (Trimethylsilyl) ethyl (2- (fluorosulfonyl) ethyl) carbamate

Catalog	Name
sc-279058	Ethyl 2-cyanoacetoacetate
E06810-01	Ethyl a-cyanoacetoacetate 95%
SCA43123-01	Ethyl 2-ethyl-2-sulfanylbutanoate
sc-486835	Ethyl 2-ethyl-2-methylacetoacetate
TRC-M408845-100MG	2-(Methacryloyloxy)ethyl (2-((2-(methacryloyloxy)ethyl)dimethylammonio)ethyl) phosphate
275296-01	2-Ethyl-2-phenylglycine ethyl ester
TJA83598-01	Ethyl 2-ethyl-2- (hydroxymethyl) butanoate
NHA57578-01	Ethyl[2- (2-methoxyethoxy) ethyl]amine
sc-353430A	Ethyl 2-ethyl-5-nitronicotinate
sc-307902	(2-Ethoxy-ethyl) -ethyl-amine