N-Butyl cyanoacetate

Names

[ Name ]:
N-Butyl cyanoacetate

[Synonym ]:
tert-Butyl cyanoacetate
Acetic acid, 2-cyano-, butyl ester
2-Methyl-2-propanyl cyanoacetate
EINECS 226-730-1
Butyl cyanoacetate
tert-Butylcyanacetat
MFCD00001941
Acetic acid, cyano-, 1,1-dimethylethyl ester
Acetic acid, cyano-, tert-butyl ester
butyl 2-cyanoacetate
Acetic acid, 2-cyano-, 1,1-dimethylethyl ester

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
233.7±0.0 °C at 760 mmHg

[ Melting Point ]:
-80ºC

[ Molecular Formula ]:
C₇H₁₁NO₂

[ Molecular Weight ]:
141.168

[ Flash Point ]:
87.2±0.0 °C

[ Exact Mass ]:
141.078979

[ PSA ]:
50.09000

[ LogP ]:
1.12

[ Vapour Pressure ]:
0.1±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.427

[ Water Solubility ]:
IMMISCIBLE

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: AG3692500

CHEMICAL NAME :: Acetic acid, cyano-, butyl ester

CAS REGISTRY NUMBER :: 5459-58-5

BEILSTEIN REFERENCE NO. :: 1761735

LAST UPDATED :: 199701

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C7-H11-N-O2

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 :: 4180 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - other changes

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 35(2),42,1991

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 6270 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - other changes

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 35(2),42,1991

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H312 + H332-H315-H319-H335

[ Precautionary Statements ]:
P261-P280-P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R20/21/22;R36/37/38

[ Safety Phrases ]:
S26-S27-S36/37/39

[ RIDADR ]:
UN 3276 6.1/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
AG3692500

[ Packaging Group ]:
III

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

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%

Articles

Iridium catalysed alkylation of tert-butyl cyanoacetate with alcohols under solvent free conditions.

Tetrahedron 65(4) , 849-854, (2009)