AG003031

30431-99-3 | 2H-Pyran-4-carboxylic acid, 4-cyanotetrahydro-, ethyl ester

AG003031

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CAS Number	30431-99-3
Catalog Number	AG003031(AGN-PC-03JTN3)
Chemical Name	2H-Pyran-4-carboxylic acid, 4-cyanotetrahydro-, ethyl ester
IUPAC Name	ethyl 4-cyanooxane-4-carboxylate
InChI	InChI=1S/C9H13NO3/c1-2-13-8(11)9(7-10)3-5-12-6-4-9/h2-6H2,1H3
InChI Key	KYBMUZAFAFBJFQ-UHFFFAOYSA-N
MDL Number	MFCD10686899
Molecular Formula	C9H13NO3
Molecular Weight	183.2044
SMILES	O=C(C1(C#N)CCOCC1)OCC
Synonyms	ethyl 4-cyanotetrahydro-2H-pyran-4-carboxylate, 30431-99-3, ethyl 4-cyanooxane-4-carboxylate, 2H-PYRAN-4-CARBOXYLIC ACID, 4-CYANOTETRAHYDRO-, ETHYL ESTER, 2H-Pyran-4-carboxylicacid, 4-cyanotetrahydro-, ethyl ester, SCHEMBL1972216, CTK4G5189, DTXSID10622156, KYBMUZAFAFBJFQ-UHFFFAOYSA-N, AC1Q3282, ALBB-011780, KS-000008CN, 9607AD, MFCD10686899, STL426810, ZINC20283579, AKOS005173434, MCULE-9206987122, PB10816, AM803663, AS-36058, AB0074115, CS-0005842, FT-0683368, EN300-36394, C-8059, I14-26375, Z1235963324, C9H13NO3,

Complexity	235
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	183.09g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	183.207g/mol
Monoisotopic Mass	183.09g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	59.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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