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Merck
CN

245704

Butyl cyanoacetate

95%

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About This Item

Linear Formula:
NCCH2CO2(CH2)3CH3
CAS Number:
5459-58-5
Molecular Weight:
141.17
NACRES:
NA.22
PubChem Substance ID:
24854752
UNSPSC Code:
12352100
EC Number:
226-730-1
MDL number:
MFCD00001941

Key Documents

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Product Name

Butyl cyanoacetate, 95%

InChI key

DJACTCNGCHPGOI-UHFFFAOYSA-N

InChI

1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3

SMILES string

CCCCOC(=O)CC#N

assay

95%

refractive index

n20/D 1.425 (lit.)

bp

115 °C/15 mmHg (lit.)

density

0.993 g/mL at 25 °C (lit.)

functional group

ester
nitrile

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General description

tert-Butyl cyanoacetate undergoes alkylation with many substituted benzyl and heteroalyl alcohols to form the corressponding alpha-alkylated products.

wgk

WGK 3

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

flash_point_f

188.6 °F - closed cup

flash_point_c

87 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
BCCG8876
BCCG2894
BCCB4682
BCBZ3513
BCBW1779

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Iridium catalysed alkylation of tert-butyl cyanoacetate with alcohols under solvent free conditions.
Tetrahedron, 65(4), 849-854 (2009)

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