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28452

Sigma-Aldrich

Isopropyl cyanoacetate

≥98.0%

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About This Item

Linear Formula:
NCCH2COOCH(CH3)2
CAS Number:
13361-30-3
Molecular Weight:
127.14
Beilstein:
1756014
EC Number:
236-421-3
MDL number:
MFCD00019842
UNSPSC Code:
12352100
PubChem Substance ID:
57648305
NACRES:
NA.22

Assay

≥98.0%

refractive index

n20/D 1.416

bp

207 °C (lit.)

density

1.013 g/mL at 20 °C (lit.)

SMILES string

CC(C)OC(=O)CC#N

InChI

1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3

InChI key

BESQLCCRQYTQQI-UHFFFAOYSA-N

Application

Isopropyl cyanoacetate was used in the synthesis of 3-substituted coumarins by undergoing Knöevenagel reactions with aldehydes and ketones.

Storage Class Code

10 - Combustible liquids

WGK

WGK 2

Flash Point(F)

197.6 °F - closed cup

Flash Point(C)

92 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Use of isopropyl alcohol as a solvent in Ti (O-i-Pr)4 catalyzed Knoevenagel reactions.
Tetrahedron, 61(33), 7981-7985 (2005)

Articles

Knoevenagel Condensation Reaction

Knoevenagel Condensation is an organic reaction named after Emil Knoevenagel. It is a classic C-C bond formation reaction and a modification of the Aldol Condensation.

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