AG00785H

1709-26-8 | 1,5-Dimethyl 3-(cyanomethyl)pentanedioate

AG00785H

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CAS Number	1709-26-8
Catalog Number	AG00785H(AGN-PC-0D5C7C)
Chemical Name	1,5-Dimethyl 3-(cyanomethyl)pentanedioate
IUPAC Name	dimethyl 3-(cyanomethyl)pentanedioate
InChI	InChI=1S/C9H13NO4/c1-13-8(11)5-7(3-4-10)6-9(12)14-2/h7H,3,5-6H2,1-2H3
InChI Key	QFNGGPKUZJTFBS-UHFFFAOYSA-N
MDL Number	MFCD29043331
Molecular Formula	C9H13NO4
Molecular Weight	199.2038
SMILES	COC(=O)CC(CC#N)CC(=O)OC
Synonyms	1709-26-8, Dimethyl 3-(cyanomethyl)pentanedioate, 1,5-DIMETHYL 3-(CYANOMETHYL)PENTANEDIOATE, Pentanedioic acid, 3-(cyanomethyl)-, dimethyl ester, SCHEMBL1762805, CTK0E4764, DTXSID60733201, QFNGGPKUZJTFBS-UHFFFAOYSA-N, ZINC117030520, 3-cyanomethyl-pentanedioic acid dimethyl ester,

Complexity	235
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	199.084g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	199.206g/mol
Monoisotopic Mass	199.084g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	76.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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