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Merck
CN

262382

4,4-Dimethyl-3-oxopentanenitrile

99%

Synonym(s):

Pivaloylacetonitrile

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About This Item

Linear Formula:
(CH3)3CCOCH2CN
CAS Number:
59997-51-2
Molecular Weight:
125.17
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24855876
EC Number:
262-017-1
Beilstein/REAXYS Number:
1746674
MDL number:
MFCD00010208

Key Documents

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InChI key

MXZMACXOMZKYHJ-UHFFFAOYSA-N

InChI

1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3

SMILES string

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

assay

99%

form

solid

bp

125-126 °C/22 mmHg (lit.)

mp

66-69 °C (lit.)

Application

4,4-Dimethyl-3-oxopentanenitrile has been used in the preparation of:
  • 4,4-dimethyl-3-oxo-2-benzylpentanenitrile
  • 4,4-dimethyl-3-oxo-2-(4-hydroxybenzyl)pentanenitrile
  • 4,4-dimethyl-3-oxo-2-(4-methoxybenzyl)pentanenitrile
  • 4,4-dimethyl-3-oxo-2-(4-fluorobenzyl)pentanenitrile
  • 4,4-dimethyl-3-oxo-2-(3,4-methylenedioxybenzyl)pentanenitrile
  • 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-phenylurea

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H301

Hazard Classifications

Acute Tox. 3 Oral

Storage Class

6.1D - Non-combustible acute toxic Cat.3 / toxic hazardous materials or hazardous materials causing chronic effects

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBJ1537V
MKBG7321V
MKBB1065
12605EJ
06206JE

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John Regan et al.
Journal of medicinal chemistry, 45(14), 2994-3008 (2002-06-28)
We report on a series of N-pyrazole, N'-aryl ureas and their mode of binding to p38 mitogen activated protein kinase. Importantly, a key binding domain that is distinct from the adenosine 5'-triphoshate (ATP) binding site is exposed when the conserved
Phillip J Black et al.
Organic & biomolecular chemistry, 4(1), 116-125 (2005-12-17)
Alcohols have been employed as substrates for C-C bond-forming reactions which involve initial activation by the temporary removal of hydrogen to form an aldehyde. The intermediate aldehyde is converted into an alkene via a Horner-Wadsworth-Emmons reaction, nitroaldol and aldol reactions.

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