13361-31-4

Basic information

• Product Name: Isobutyl cyanoacetate
• Synonyms: CYANOACETIC ACID ISOBUTYL ESTER;IBCY;ISOBUTYRYL CYANOACETATE;ISOBUTYL CYANOACETATE;2-METHYLPROPYL CYANOACETATE;ACETIC ACID, CYANO-, 2-METHYLPROPYL ESTER;cyano-aceticaci2-methylpropylester;cyano-aceticaciisobutylester
• CAS NO: 13361-31-4
• Molecular Formula: C₇H₁₁NO₂
• Molecular Weight: 141.17
• EINECS: 236-422-9
• Mol File: 13361-31-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 112 °C (16 mmHg)
• Flash Point: 106 °C
• Appearance: Clear colourless liquid
• Density: 0.99
• Vapor Pressure: 0.304mmHg at 25°C
• Refractive Index: 1.4212-1.4232
• PKA: 2.84±0.10(Predicted)
• Water Solubility: IMMISCIBLE
• CAS DataBase Reference: Isobutyl cyanoacetate(CAS DataBase Reference)
• NIST Chemistry Reference: Isobutyl cyanoacetate(13361-31-4)
• EPA Substance Registry System: Isobutyl cyanoacetate(13361-31-4)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• RTECS: AG4250000
• Hazardous Substances Data: 13361-31-4(Hazardous Substances Data)

Usage

Uses

Isobutyl Cyanoacetate is a useful research chemical.

Chemical Properties

CLEAR COLOURLESS LIQUID

InChI:InChI=1/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3

Upstream product

• 78-83-1 2-methyl-propan-1-ol 
• 372-09-8 cyanoacetic acid 

Downstream Products

• 143270-18-2 2-cyano-5-phenyl-penta-2,4-dienoic acid isobutyl ester 
• 40674-28-0 {(E)-4-[Bis-(2-chloro-ethyl)-amino]-phenylimino}-cyano-acetic acid isobutyl ester 
• 129779-47-1 (1S,2R,4S,5R)-6-Cyano-2-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-3-oxa-bicyclo[3.1.0]hexane-6-carboxylic acid isobutyl ester 
• 131534-55-9 Bromo-cyano-acetic acid isobutyl ester 
• 803699-16-3 isobutyl 3-(4-aminophenyl)-2-cyanoacrylate 
• 78-83-1 2-methyl-propan-1-ol 
• 88107-27-1 isobutyl 3-(benzylmethylamino)-2-cyano-2-propenoate 
• 1419401-78-7 2-methylpropyl 2-cyano{3-[(3-methoxypropyl)amino]cyclohex-2-en-1-ylidene}ethanoate 
• 1419401-71-0 C₁₆H₂₄N₂O₃ 
• 1419401-89-0 2-methylpropyl (2Z)-cyano{3-[(3- methoxypropyl)amino]cyclohex-2- en-1-ylidene}ethanoate 
• 1356255-73-6 4-[1'-cyano-1'-(isobutoxycarbonyl)methylene]cyclohexanone 
• 1356255-39-4 7-cyano-7-(isobutoxycarbonyl)-1,4-benzoquinonemethide 

Relevant articles and documents

Ligand-dependent mechanistic dichotomy in iron-catalyzed allylic substitutions: σ-allyl versus π-allyl mechanism

(Chemical Equation Presented) Iron at the crossroads: A remarkable mechanistic dichotomy in iron-catalyzed allylic substition increases not only the scope of regioselective allylic alkylation but could also herald the development of asymmetric allylic substitution (see Scheme, MTBE = methyl tert-butyl ether). Depending on the ligand used, either a σ-or a π-allyl mechanism is observed.