Diethyl Ketomalonate Monohydrate

CAT: 0127-OR1012870-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1012870-01Size:5 g

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CAS Number

133318-40-8

MDL Number

MFCD16293823

Purity

97%

Smiles

O.CCOC(=O)C(=O)C(=O)OCC

Chemical Information

Diethyl 2-oxomalonate hydrate

CAS Number	133318-40-8
PubChem CID	84819403
IUPAC Name	diethyl 2-oxopropanedioate;hydrate
Molecular Formula	C7H12O6
Molecular Weight	192.17
Topological Polar Surface Area	70.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	13
Formal Charge	0
Complexity	176

SMILES

CCOC(=O)C(=O)C(=O)OCC.O

InChI

InChI=1S/C7H10O5.H2O/c1-3-11-6(9)5(8)7(10)12-4-2;/h3-4H2,1-2H3;1H2

InChIKey

OEWWEABZDCFLPH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 133318-40-8

CID: 84819403

Formula: C7H12O6

MW: 192.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.17
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	192.06338810
Monoisotopic Mass	192.06338810
Topological Polar Surface Area	70.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	176
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	2
Compound Is Canonicalized	Yes

Catalog	Name
OR1078506-01	Diethyl Acetonylmalonate
OR1076845-01	Diethyl Tetradecanedioate
OR1030621-01	Diethyl Isobutylmalonate
BUP19722	Diethyl fumarate
OR1003470-01	Diethyl Cyclobutylidenemalonate
OR1012879	Diethyl succinate
BUP14825	Diethyl phosphate
OR1043911-01	Diethyl Azamalonate
OR74771-01	Diethyl allylmalonate
OR939685-01	Diethyl itaconate

Catalog	Name
FD10521-01	Diethyl ketomalonate
TRC-P359432-10MG	Diethyl phosphate-d10 (diethyl-d10)
D24360-01	Diethyl phosphonacetaldehyde diethyl acetal 98%
70074916	5-Methylresorcinol monohydrate (Orcinol monohydrate)
3121985	D-Glucose monohydrate (Dextrose monohydrate)
3121965	Dextrose monohydrate (D-Glucose monohydrate)
B9076	Butyronitrile Diethyl Malonate (Diethyl-3-cyanopropylmalonate)
070975	Diethyl Carbamyl Chloride (Diethyl Carbamoyl Chloride)
sc-202574A	Diethyl Pyrocarbonate
C6538-500	Diethyl fumarate