AG0035IV

63972-18-9 | Propanedioic acid, (3-cyanopropyl)-,diethyl ester

AG0035IV

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CAS Number	63972-18-9
Catalog Number	AG0035IV(AGN-PC-0KXTZ7)
Chemical Name	Propanedioic acid, (3-cyanopropyl)-,diethyl ester
IUPAC Name	diethyl 2-(3-cyanopropyl)propanedioate
InChI	InChI=1S/C11H17NO4/c1-3-15-10(13)9(7-5-6-8-12)11(14)16-4-2/h9H,3-7H2,1-2H3
InChI Key	TXBCSTVTPWJWRR-UHFFFAOYSA-N
MDL Number	MFCD07357261
Molecular Formula	C11H17NO4
Molecular Weight	227.2570
SMILES	O=C(OCC)C(CCCC#N)C(OCC)=O
Synonyms	63972-18-9, BUTYRONITRILE DIETHYL MALONATE, 2-(3-cyanopropyl)malonic acid diethyl ester, Propanedioic acid, (3-cyanopropyl)-,diethyl ester, Propanedioic acid, (3-cyanopropyl)-, diethyl ester, diethyl 2-(3-cyanopropyl)malonate, Diethyl (3-cyanopropyl)propanedioate, Diethyl 2-(3-cyanopropyl)propanedioate, AC1MUHOY, Diethyl-3-cyanopropylmalonate, SCHEMBL9594621, CTK2A7680, DTXSID50394567, TXBCSTVTPWJWRR-UHFFFAOYSA-N, ZINC22053825, AKOS028111738, FT-0664179, 2-(3-Cyanopropyl)propanedioic Acid 1,3-Diethyl Ester, CID3641060,

Complexity	261
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	227.116g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	227.26g/mol
Monoisotopic Mass	227.116g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	76.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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