Benzyl Acetoacetate

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CAS Number

5396-89-4

Synonyms

Benzyl 3-oxobutanoate

Purity

97%

Smiles

CC(=O)CC(=O)OCC1=CC=CC=C1

Chemical Information

Benzyl acetoacetate

Benzyl acetoacetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

CAS Number	5396-89-4
PubChem CID	142266
IUPAC Name	benzyl 3-oxobutanoate
Molecular Formula	C11H12O3
Molecular Weight	192.21
XLogP	1.8
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	205

SMILES

CC(=O)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

WOFAGNLBCJWEOE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5396-89-4

CID: 142266

Formula: C11H12O3

MW: 192.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.21
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	192.078644241
Monoisotopic Mass	192.078644241
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	205
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-239314	Benzyl acetoacetate
B05880-01	Benzyl acetoacetate 96%
TRC-B344085-100MG	1-Benzyl-3-piperidinyl Acetoacetate
MA-0238	Acetoacetate
HY-Y1093-01	Ethyl acetoacetate
509007	ISOPROPYL ACETOACETATE
267005-01	Butyl Acetoacetate
RG-M202500-01	Methyl Acetoacetate
TRC-I780045-250G	Isobutyl Acetoacetate
MBS5751333	Lithium acetoacetate