AG0014MD

133318-40-8 | Propanedioic acid, 2-oxo-, 1,3-diethyl ester, hydrate (1:1)

AG0014MD

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CAS Number	133318-40-8
Catalog Number	AG0014MD(AGN-PC-0WAMYH)
Chemical Name	Propanedioic acid, 2-oxo-, 1,3-diethyl ester, hydrate (1:1)
IUPAC Name	diethyl 2-oxopropanedioate;hydrate
InChI	InChI=1S/C7H10O5.H2O/c1-3-11-6(9)5(8)7(10)12-4-2;/h3-4H2,1-2H3;1H2
InChI Key	OEWWEABZDCFLPH-UHFFFAOYSA-N
MDL Number	MFCD28101749
Molecular Formula	C7H12O6
Molecular Weight	192.1666
SMILES	O=C(OCC)C(C(OCC)=O)=O.[H]O[H]
Synonyms	Diethyl 2-oxomalonate hydrate, 133318-40-8, Diethyl Ketomalonate monohydrate, AK158802, diethylmesoxalate hydrate, diethyl ketomalonate hydrate, SCHEMBL1097795, C7H10O5.H2O, OEWWEABZDCFLPH-UHFFFAOYSA-N, KS-00000Z5E, 7759AF, MFCD28101749, AKOS024259002, CS-0046068, ST24046545, ACN-040489,

Complexity	176
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	192.063g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	192.167g/mol
Monoisotopic Mass	192.063g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	70.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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