AG0011SH

13635-04-6 | Butanenitrile, 3-hydroxy-3-methyl-

AG0011SH

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CAS Number	13635-04-6
Catalog Number	AG0011SH(AGN-PC-0LDEWW)
Chemical Name	Butanenitrile, 3-hydroxy-3-methyl-
IUPAC Name	3-hydroxy-3-methylbutanenitrile
InChI	InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
InChI Key	CWPMDJFBWQJRGT-UHFFFAOYSA-N
MDL Number	MFCD00043123
Molecular Formula	C5H9NO
Molecular Weight	99.1311
SMILES	OC(CC#N)(C)C
Synonyms	3-Hydroxy-3-methylbutanenitrile, 13635-04-6, 3-Hydroxy-3-methylbutyronitrile, Butanenitrile, 3-hydroxy-3-methyl-, cyanotert butanol, 1-Cyano-2-methyl-2-propyl alcohol, ACMC-20an2q, ss-Oxyisovaleriansaurenitril, AC1ND30V, CTK4C0262, CWPMDJFBWQJRGT-UHFFFAOYSA-N, Butanenitrile,3-hydroxy-3-methyl-, ALBB-018179, ZINC2584432, 3965AD, MFCD00043123, AKOS009157301, KS-0000194G, AJ-43442, SC-65608, TC-169577, FT-0692185, R1731, 3-Hydroxy-3-methylbutyronitrile, >=97.0% (GC), J-006835, I14-49941, Z1954803864, C5H9NO, C5-H9-N-O, 3-hydroxy-3-methyl-butanenitrile, CID4568795,

Complexity	97.9
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	99.068g/mol
Formal Charge	0
Heavy Atom Count	7
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	99.133g/mol
Monoisotopic Mass	99.068g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	44A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H332
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P312-P304+P340
UN Code	UN 3276

Certificate of Analysis

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