2-Methylbutyronitrile - CAS 18936-17-9

Catalog:	BB014619
Product Name:	2-Methylbutyronitrile
CAS:	18936-17-9
Synonyms:	2-methylbutanenitrile

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Computed Properties

IUPAC Name:	2-methylbutanenitrile
Description:	2-Methylbutyronitrile (CAS# 18936-17-9) is a useful research chemical. It's used preparation of transition metal halo nitrile complexes.
Molecular Weight:	83.13
Molecular Formula:	C5H9N
Canonical SMILES:	CCC(C)C#N
InChI:	InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
InChI Key:	RCEJCSULJQNRQQ-UHFFFAOYSA-N
Boiling Point:	127.3 ℃ at 760 mmHg
Purity:	95 %
Density:	0.82 g/cm³
Appearance:	Liquid
MDL:	MFCD00001877
LogP:	1.55608
Vapor Pressure:	10.3 [mmHg]

Publication Number	Title	Priority Date
EP-2940010-A1	Ionic liquids based on oxalic acid mono amides	20140429
US-2015282302-A1	Prepreg, metal-clad laminate, and printed wiring board	20140327
WO-2015142482-A1	Lubricants containing blends of polymers	20140319
US-2015259489-A1	Prepreg, metal-clad laminate and printed circuit board	20140312
US-2015251995-A1	Multifunctional nitrileoxide compound	20140307

PMID	Publication Date	Title	Journal
20730965	20100801	Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity	Chemistry & biodiversity
19954531	20091202	454 pyrosequencing based transcriptome analysis of Zygaena filipendulae with focus on genes involved in biosynthesis of cyanogenic glucosides	BMC genomics
19810059	20091116	Mechanistic studies of C-C bond cleavage of nitriles by dinuclear metal cryptates	Chemistry (Weinheim an der Bergstrasse, Germany)
16833676	20050421	Conformational effects on optical rotation. 2-Substituted butanes	The journal of physical chemistry. A

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GHS Hazard Statement:	H225 (20.75%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P311, P312, P321, P322, P330, P331, P361, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	67.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	83.073499291
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	83.073499291
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1