Ethyl 2,4-dioxohexanoate

CAT: 0024-sc-279073Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-279073Size:250 mg

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CAS Number

13246-52-1

Chemical Information

Ethyl-2,4-dioxohexanoate

Ethyl 2,4-dioxohexanoate is a 3-acylpyruvic acid.

CAS Number	13246-52-1
PubChem CID	61590
IUPAC Name	ethyl 2,4-dioxohexanoate
Molecular Formula	C8H12O4
Molecular Weight	172.18
XLogP	0.7
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	12
Formal Charge	0
Complexity	195

SMILES

CCC(=O)CC(=O)C(=O)OCC

InChI

InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3

InChIKey

JGFBKJBAYISHAG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13246-52-1

CID: 61590

Formula: C8H12O4

MW: 172.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.18
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	172.07355886
Monoisotopic Mass	172.07355886
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195
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-351756	Ethyl 2,4-dioxoheptanoate
sc-351756A	Ethyl 2,4-dioxoheptanoate
sc-396348	Ethyl (2- (4-sulfamoylphenyl) ethyl) carbamate
sc-396348A	Ethyl (2- (4-sulfamoylphenyl) ethyl) carbamate
sc-285529	Ethyl 2-ethyl-4,4,4-trifluoro-3-oxobutyrate
sc-327259	Ethyl 2,4-dichloronicotinate
sc-234953	Ethyl 2,4-diethoxybenzoate
sc-263208	Ethyl 2,4-difluorobenzoate
sc-269042	Ethyl 2,4-dimethylbenzoate
sc-470348	2-Ethyl-4-pyrimidinecarbaldehyde

Catalog	Name
NAA24652	Ethyl 2,4-dioxohexanoate
OR1027075-01	Ethyl 5-Methyl-2,4-Dioxohexanoate
449466-01	Ethyl 5,5-dimethyl-2,4-dioxohexanoate
OR1047894-01	Ethyl 3,5-dioxohexanoate
OR1068962-01	Ethyl 2-ethyl-4-oxocyclopentanecarboxylate
OR1089356-01	Ethyl 4-ethyl-2-formylbenzoate
E8604-80	Ethyl 2-Cyano-4,4-diethoxybutyrate (Ethyl 2,2-Diethoxyethylcyanoacetate)
PC1017067-01	Ethyl 2-ethyl-3,4-difluorobenzoate
PC1017064-01	Ethyl 4-ethyl-2,6-difluorobenzoate
448913-01	Ethyl 2-ethyl-4,4,4-trifluoro-3-oxobutyrate