Ethyl 4-hydroxy-a, ?-dioxobenzenebutanoate

CAT: 0127-OR1031362-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1031362-01Size:100 mg

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CAS Number

39974-01-1

Purity

97%

Smiles

O=C(C(CC(C1=CC=C(C=C1)O)=O)=O)OCC

Chemical Information

Ethyl 4-(4-hydroxyphenyl)-2,4-dioxobutanoate

CAS Number	39974-01-1
PubChem CID	13447745
IUPAC Name	ethyl 4-(4-hydroxyphenyl)-2,4-dioxobutanoate
Molecular Formula	C12H12O5
Molecular Weight	236.22
XLogP	1.5
Topological Polar Surface Area	80.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	302

SMILES

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

InChI

InChI=1S/C12H12O5/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6,13H,2,7H2,1H3

InChIKey

GRZUZCSOAWGWIB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39974-01-1

CID: 13447745

Formula: C12H12O5

MW: 236.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	236.22
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	236.06847348
Monoisotopic Mass	236.06847348
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	302
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
PC111080-01	Ethyl 2,4-difluoro-a, ?-dioxobenzenebutanoate
OR1001720-01	Methyl 2-hydroxy-a, ?-dioxobenzenebutanoate
PC1026558-01	Ethyl 3-fluoro-α, γ-dioxobenzenebutanoate
OR1093274-01	Ethyl β-hydroxy-α, α,4-trimethylbenzenepropanoate
OR1032351-01	Cis-Ethyl 4-hydroxy-4-methylcyclohexanecarboxylate
PC1011357-01	Ethyl 4-fluoro-β-hydroxy-α, α-dimethylbenzenepropanoate
OR1099669	Ethyl 3-hydroxy-4-methylpentanoate
OR1083777-01	Ethyl 4-bromo-β-hydroxy-α, α-dimethylbenzenepropanoate
PC300965-01	Ethyl (4-fluorophenyl) (hydroxy) acetate
OR51913-01	Ethyl 4-hydroxy-2-quinolinecarboxylate

Catalog	Name
sc-214984A	Ethyl 4'-hydroxy-4-biphenylcarboxylate
LEA63613-01	Ethyl 4-hydroxy-4-phenylbutanoate
sc-269170	Ethyl hydroxy (4-hydroxyphenyl) acetate
sc-269121	Ethyl 4-hydroxy-3-nitrobenzoate
sc-337808B	Ethyl 5-hydroxy-4-pyrazolecarboxylate
sc-496077	Ethyl 3-Hydroxy-4-nitrobenzoate
JGA61488-01	Ethyl 3-hydroxy-4-iodobutanoate
GTR19238946	Ethyl 2-hydroxy-4-methylpentanoate
AL BI 0038-01	Ethyl 2-hydroxy-4-methoxybenzoate
FEA46927-01	Ethyl 5-hydroxy-4-oxohexanoate