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262382

Sigma-Aldrich

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
Beilstein:
1746674
EC Number:
262-017-1
MDL number:
MFCD00010208
UNSPSC Code:
12352100
PubChem Substance ID:
24855876
NACRES:
NA.22

Assay

99%

form

solid

bp

125-126 °C/22 mmHg (lit.)

mp

66-69 °C (lit.)

SMILES string

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

InChI

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

InChI key

MXZMACXOMZKYHJ-UHFFFAOYSA-N

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Application

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

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H301

Precautionary Statements

P301 + P310

Hazard Classifications

Acute Tox. 3 Oral

Storage Class Code

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

262382-100G:4548173126487
262382-BULK:
262382-VAR:
262382-25G:4548173126494

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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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