Pivaloylacetonitrile

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Names

[ CAS No. ]:
59997-51-2

[ Name ]:
Pivaloylacetonitrile

[Synonym ]:
EINECS 262-017-1
4,4-Dimethyl-3-oxo-pentanenitrile
MFCD00010208
Pentanenitrile, 4,4-dimethyl-3-oxo-
4,4-Dimethyl-3-oxopentanenitrile
Pivaloylacetonitrile
trimethylacetylacetonitrile

Chemical & Physical Properties

[ Density]:
0.9±0.1 g/cm3

[ Boiling Point ]:
236.0±0.0 °C at 760 mmHg

[ Melting Point ]:
66-69 °C(lit.)

[ Molecular Formula ]:
C7H11NO

[ Molecular Weight ]:
125.168

[ Flash Point ]:
59.5±19.8 °C

[ Exact Mass ]:
125.084061

[ PSA ]:
40.86000

[ LogP ]:
0.55

[ Vapour Pressure ]:
0.0±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.424

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SA2991000
CHEMICAL NAME :
Pentanenitrile, 4,4-dimethyl-3-oxo-
CAS REGISTRY NUMBER :
59997-51-2
LAST UPDATED :
199712
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C7-H11-N-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
283 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555393
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555393 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
6799 mg/kg/13D-C
TOXIC EFFECTS :
Blood - pigmented or nucleated red blood cells Blood - changes in erythrocyte (RBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555393

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H301

[ Precautionary Statements ]:
P301 + P310

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;Gloves;type P2 (EN 143) respirator cartridges

[ Hazard Codes ]:
T:Toxic;

[ Risk Phrases ]:
R25

[ Safety Phrases ]:
S36/37/39-S45

[ RIDADR ]:
UN 3439 6.1/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
SA2991000

[ Packaging Group ]:
III

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Methyl pivalate
  • Acetonitrile
  • Pinacolone
  • 1-Chloropinacolone
  • sodium cyanide
  • 1-Brom-3,3-dimethylbutan-2-on
  • Pivaloyl chloride
  • Cyanoacetic acid
  • Ethyl pivalate
  • 3,5-di(tert-butyl )isoxazole

DownStream

  • 3-Amino-5-tert-butylisoxazole
  • 3-(1,1-DIMETHYLETHYL)-5(4H)-ISOXAZOLONE
  • N-(3-tert-butylisoxazol-5-yl)-5-tert-butyl-3-aminoisoxazole
  • 6-tert-butyl-2-methylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazole
  • 5-(2-Methyl-2-propanyl)-2-(4-pyridinyl)-3-furanamine
  • 1H-Pyrrole-2-carboxylicacid,3-amino-5-(1,1-dimethylethyl)-,ethylester(9CI)
  • 1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)-
  • 5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-ylamine
  • Doramapimod (BIRB 796)

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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