Pivaloylacetonitrile

Modify Date: 2024-01-02 18:05:53

Pivaloylacetonitrile Structure
Pivaloylacetonitrile structure
Common Name Pivaloylacetonitrile
CAS Number 59997-51-2 Molecular Weight 125.168
Density 0.9±0.1 g/cm3 Boiling Point 236.0±0.0 °C at 760 mmHg
Molecular Formula C7H11NO Melting Point 66-69 °C(lit.)
MSDS Chinese USA Flash Point 59.5±19.8 °C
Symbol GHS06
GHS06
Signal Word Danger

 Names

Name Pivaloylacetonitrile
Synonym More Synonyms

 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

 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
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

 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%

 Articles2

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Borrowing hydrogen: iridium-catalysed reactions for the formation of C-C bonds from alcohols.

Org. Biomol. Chem. 4(1) , 116-25, (2006)

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 Synonyms

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