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Isocyanic Acid Butyl Ester

CAS No.:
111-36-4
Catalog Number:
AG00351S
Molecular Formula:
C5H9NO
Molecular Weight:
99.1311
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Product Description
Catalog Number:
AG00351S
Chemical Name:
Isocyanic Acid Butyl Ester
CAS Number:
111-36-4
Molecular Formula:
C5H9NO
Molecular Weight:
99.1311
MDL Number:
MFCD00002046
IUPAC Name:
1-isocyanatobutane
InChI:
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
InChI Key:
HNHVTXYLRVGMHD-UHFFFAOYSA-N
SMILES:
CCCCN=C=O
EC Number:
203-862-8
UNII:
XM89T89J3W
RTECS Number:
NQ8250000
UN Number:
2485
Properties
Complexity:
74.1  
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:
0
Isotope Atom Count:
0
Molecular Weight:
99.133g/mol
Monoisotopic Mass:
99.068g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
n-Butyl isocyanide oxidation at the [NiFe4S4OH(x)] cluster of CO dehydrogenase. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20120201
Synthesis and Pseudomonas lipase inhibition study of stereoisomers of decahydro-2-naphthyl-N-n-butylcarbamate. Protein and peptide letters 20111101
Synthesis of enantiomers of exo-2-norbornyl-N-n-butylcarbamate and endo-2-norbornyl-N-n-butylcarbamate for stereoselective inhibition of acetylcholinesterase. Chirality 20100201
Stereoselective inhibition of butyrylcholinesterase by enantiomers of exo- and endo-2-norbornyl-N-n-butylcarbamates. Journal of enzyme inhibition and medicinal chemistry 20100201
Endovascular treatment of ruptured distal anterior cerebral artery aneurysm. Neurology India 20100101
Mesoporous hybrid materials containing nanoscopic 'binding pockets' for colorimetric anion signaling in water by using displacement assays. Chemistry (Weinheim an der Bergstrasse, Germany) 20090914
Toxic effects of carbendazim and n-butyl isocyanate, metabolites of the fungicide benomyl, on early development in the African clawed frog, Xenopus laevis. Environmental toxicology 20080201
Butyl isocyanide as a probe of the activation mechanism of soluble guanylate cyclase. Investigating the role of non-heme nitric oxide. The Journal of biological chemistry 20071207
Formulation factors that can reduce the formation of the phytotoxic impurity, N,N'-dibutylurea, from benomyl. Chemosphere 20070701
Validation of a solvent-free sampler for the determination of low molecular weight aliphatic isocyanates under thermal degradation conditions. Journal of occupational and environmental hygiene 20050901
A laboratory investigation of the effectiveness of various skin and surface decontaminants for aliphatic polyisocyanates. Journal of environmental monitoring : JEM 20050701
Synthesis of novel N-alkyl carbamates of a-substituted amides of g-hydroxybutyric acid as potential acetylcholinesterase inhibitors. Acta poloniae pharmaceutica 20041201
Assessing N,N'-Dibutylurea (DBU) formation in soils after application of n-butylisocyanate and benlate fungicides. Journal of agricultural and food chemistry 20040225
Biodegradation of poly(epsilon-caprolactone)/starch blends and composites in composting and culture environments: the effect of compatibilization on the inherent biodegradability of the host polymer. Carbohydrate research 20030812
Complexation-induced unfolding of heterocyclic ureas. Simple foldamers equilibrate with multiply hydrogen-bonded sheetlike structures. Journal of the American Chemical Society 20011031
Use of hexyl isocyanate antigen to detect antibodies to hexamethylene diisocyanate (HDI) in sensitized guinea pigs and in a sensitized worker. Fundamental and applied toxicology : official journal of the Society of Toxicology 19820101
Properties