Ethyl 2-benzoylacetoacetate

CAT: 1299-RG-E141288-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E141288-01Size:10 mg

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CAS Number

569-37-9

Synonyms

Ethyl 2-benzoyl-3-oxobutanoate

Molecular Formula

C13H14O4

Molecular Weight

234.25

Product Name Synonym

Ethyl 2-benzoyl-3-oxobutanoate

Chemical Information

Ethyl 2-benzoylacetoacetate

CAS Number	569-37-9
PubChem CID	99914
IUPAC Name	ethyl 2-benzoyl-3-oxobutanoate
Molecular Formula	C13H14O4
Molecular Weight	234.25
XLogP	1.9
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	303

SMILES

CCOC(=O)C(C(=O)C)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H14O4/c1-3-17-13(16)11(9(2)14)12(15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

InChIKey

CMJWTVYVMCEPGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 569-37-9

CID: 99914

Formula: C13H14O4

MW: 234.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.25
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	234.08920892
Monoisotopic Mass	234.08920892
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	303
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

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