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109-75-1,MFCD00001962
Catalog No.:AA003J2U
109-75-1 | 3-Butenenitrile
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5g
97%
in stock  
$15.00   $10.00
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25g
97%
in stock  
$43.00   $30.00
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100g
97%
in stock  
$143.00   $100.00
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500g
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  • Technical Information
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  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003J2U
Chemical Name:
3-Butenenitrile
CAS Number:
109-75-1
Molecular Formula:
C5H6
Molecular Weight:
66.1011
MDL Number:
MFCD00001962
IUPAC Name:
but-3-enenitrile
InChI:
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
InChI Key:
SJNALLRHIVGIBI-UHFFFAOYSA-N
SMILES:
C=CCC#C
EC Number:
203-701-1
UNII:
527U1WJJ18
NSC Number:
2583
Properties
Computed Properties
 
Complexity:
65  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
67.042g/mol
Formal Charge:
0
Heavy Atom Count:
5  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
67.091g/mol
Monoisotopic Mass:
67.042g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4  

Synonyms
 
3-butenenitrile 
allyl cyanide 
Vinylacetonitrile 
3-Cyanopropene 
3-Cyano-1-propene 
1-Butene-4-nitrile 
Propene-3-nitrile 
Allylkyanid 
Acetonitrile, vinyl- 
beta-Butenonitrile 
allylcyanide 
2-Butenol-1 
allylnitrile 
Allylkyanid [Czech] 
.beta.-Butenonitrile 
TL 350 
NSC 2583 
UNII-527U1WJJ18 
1-Butene-3-nitrile 
1-Propene-3-nitrile 
CH2=CHCH2CN 
EINECS 203-701-1 
AI3-18438 
3-BUTENENITRILE 
SJNALLRHIVGIBI-UHFFFAOYSA-N 
527U1WJJ18 
MFCD00001962 
3-butennitril 
2-propenylcyanide 
Vinyl-Acetonitrile 
beta -butenonitrile 
2-Propenyl cyanide 
Allyl cyanide, 98% 
3-Butenenitrile, 9CI 
Allyl cyanide 
AC1Q2AAH 
AC1Q2AAI 
EC 203-701-1 
WLN: NC2U1 
KSC175G7P 
AC1L1Q20 
DTXSID6021905 
CTK0H5377 
NSC2583 
ACMC-209949 
but-3-enenitrile 
NSC-2583 
ZINC1641012 
ANW-16087 
STL301993 
AKOS000166696 
NE10137 
AN-42959 
CJ-05866 
I277 
LS-47061 
109-75-1 
SC-85590 
DB-000183 
RT-003798 
A0227 
FT-0615266 
EN300-56336 
InChI=1/C4H5N/c1-2-3-4-5/h2H,1,3H 
J-002325 
S14-0702 
F8889-3813 
3-Butenylnitrile 
Pyruvonitrile 
Oxopropionitrile 
Oxypropionitrile 
3-Butene nitrile 
2-Oxopropionitrile 
2-Oxopropanenitrile 
|A-Oxopropionitrile 
2-Oxopropiononitrile 
Pyruvic acid nitrile 
Propanenitrile, 2-oxo- 
3-Butenonitrile 
C4H5N 
C4-H5-N 
CID8009 
AR-1H6765 
Allyl cyanide, technical, 90% 25g 
ACN-045497 
Allyl cyanide, 98% - 100ML 100ml 
R2101 
C015660 
111-09-1 
Allylnitrile 
Literature

Title: Vestibulotoxic properties of potential metabolites of allylnitrile.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20130901

Title: New tetraphosphorus ligands for highly linear selective hydroformylation of allyl and vinyl derivatives.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20120806

Title: Role of CYP2E1-mediated metabolism in the acute and vestibular toxicities of nineteen nitriles in the mouse.

Journal: Toxicology letters 20120125

Title: Branching fractions of the CN + C3H6 reaction using synchrotron photoionization mass spectrometry: evidence for the 3-cyanopropene product.

Journal: The journal of physical chemistry. A 20111124

Title: Asymmetric synthesis of isothiazoles through Cu catalysis: direct catalytic asymmetric conjugate addition of allyl cyanide to α,β-unsaturated thioamides.

Journal: Angewandte Chemie (International ed. in English) 20110816

Title: A new unifying hypothesis for lathyrism, konzo and tropical ataxic neuropathy: nitriles are the causative agents.

Journal: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20110301

Title: Butenenitriles have low axonopathic potential in the rat.

Journal: Toxicology letters 20110205

Title: Direct catalytic asymmetric addition of allyl cyanide to ketones via soft Lewis acid/hard Brønsted base/hard Lewis base catalysis.

Journal: Journal of the American Chemical Society 20100421

Title: Preconditioning with subneurotoxic allyl nitrile: protection against allyl nitrile neurotoxicity.

Journal: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20100201

Title: Synthesis and application of modular phosphine-phosphoramidite ligands in asymmetric hydroformylation: structure-selectivity relationship.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20100118

Title: Elementary reactions and their role in gas-phase prebiotic chemistry.

Journal: International journal of molecular sciences 20090501

Title: Direct catalytic asymmetric addition of allyl cyanide to ketones.

Journal: Journal of the American Chemical Society 20090311

Title: Allylnitrile metabolism by CYP2E1 and other CYPs leads to distinct lethal and vestibulotoxic effects in the mouse.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20090201

Title: Direct catalytic asymmetric addition of allylic cyanides to ketoimines.

Journal: Journal of the American Chemical Society 20081105

Title: Reaction dynamics on the formation of 1- and 3-cyanopropylene in the crossed beams reaction of ground-state cyano radicals (CN) with propylene (C3H6) and its deuterated isotopologues.

Journal: The journal of physical chemistry. A 20081002

Title: Modular chiral bidentate phosphonites: design, synthesis, and application in catalytic asymmetric hydroformylation reactions.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20080101

Title: Adsorption of 125I-labeled immunoglobulin G, its F(ab')2 and Fc fragments onto plasma-polymerized films.

Journal: Biosensors & bioelectronics 20070515

Title: Changes in glucosinolate concentrations, myrosinase activity, and production of metabolites of glucosinolates in cabbage (Brassica oleracea Var. capitata) cooked for different durations.

Journal: Journal of agricultural and food chemistry 20061004

Title: Induction of detoxication enzymes in mice by naturally occurring allyl nitrile.

Journal: Journal of agricultural and food chemistry 20051116

Title: Surface reactions of 3-butenenitrile on the Si(001)-2 x 1 surface at room temperature.

Journal: The journal of physical chemistry. B 20050707

Title: Binolam-AlCl: a two-centre catalyst for the synthesis of enantioenriched cyanohydrin O-phosphates.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20050620

Title: Synthesis of unsaturated amino alcohols through unexpectedly selective Ru-catalyzed cross-metathesis reactions.

Journal: Organic letters 20050526

Title: Highly active, regioselective, and enantioselective hydroformylation with Rh catalysts ligated by Bis-3,4-diazaphospholanes.

Journal: Journal of the American Chemical Society 20050413

Title: Parallel ligand screening on olefin mixtures in asymmetric hydroformylation reactions.

Journal: Organic letters 20040916

Title: Synthesis and application of a new bisphosphite ligand collection for asymmetric hydroformylation of allyl cyanide.

Journal: The Journal of organic chemistry 20040611

Title: Kinetics, thermodynamics, and effect of BPh3 on competitive C-C and C-H bond activation reactions in the interconversion of allyl cyanide by [Ni(dippe)].

Journal: Journal of the American Chemical Society 20040324

Title: In vitro digestion of sinigrin and glucotropaeolin by single strains of Bifidobacterium and identification of the digestive products.

Journal: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20040301

Title: Allylnitrile: generation from cruciferous vegetables and behavioral effects on mice of repeated exposure.

Journal: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20040301

Title: Pi-halogen dimer interactions and the inclusion chemistry of a new tetrahalo aryl host.

Journal: Organic & biomolecular chemistry 20040121

Title: Removal of nitriles from synthetic wastewater by acrylonitrile utilizing bacteria.

Journal: Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering 20040101

Title: Competition and selectivity in the reaction of nitriles on ge(100)-2x1.

Journal: Journal of the American Chemical Society 20030423

Title: Plant-derived biomolecules in fermented cabbage.

Journal: Journal of agricultural and food chemistry 20021106

Title: [Determination of isothiocyanates and related compounds in mustard extract and horseradish extract used as natural food additives].

Journal: Shokuhin eiseigaku zasshi. Journal of the Food Hygienic Society of Japan 20020201

Title: Glucosinolate breakdown products as insect fumigants and their effect on carbon dioxide emission of insects.

Journal: BMC ecology 20020101

Title: The effect of chlorination on organocyanide compounds.

Journal: Water environment research : a research publication of the Water Environment Federation 20020101

Title: Biodegradation of glucosinolates in brown mustard seed meal (Brassica juncea) by Aspergillus sp. NR-4201 in liquid and solid-state cultures.

Journal: Biodegradation 20020101

Title: Behavioural disturbances and sensory pathology following allylnitrile exposure in rats.

Journal: Brain research 20010622

Title: The ototoxic effects induced in rats by treatment for 12 weeks with 2-butenenitrile, 3-butenenitrile and cis-2-pentenenitrile.

Journal: Pharmacology & toxicology 20010301

Title: Enzymatic characterization of the recombinant Arabidopsis thaliana nitrilase subfamily encoded by the NIT2/NIT1/NIT3-gene cluster.

Journal: Planta 20010301

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