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Substance Name: Isobutyl cyanoacetate
RN: 13361-31-4
UNII: ID1WNZ1D0S
InChIKey: HRGQEKKNLHJZGZ-UHFFFAOYSA-N

Molecular Formula

  • C7-H11-N-O2

Molecular Weight

  • 141.1689
 
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Names and Synonyms

Name of Substance

  • Isobutyl cyanoacetate

Synonyms

  • 3-02-00-01632 (Beilstein Handbook Reference)
  • Acetic acid, cyano-, 2-methylpropyl ester
  • BRN 1761677
  • Cyanoacetic acid, isobutyl ester
  • EINECS 236-422-9
  • Isobutyl cyanoacetate
  • UNII-ID1WNZ1D0S

Systematic Names

  • Acetic acid, 2-cyano-, 2-methylpropyl ester
  • Acetic acid, cyano-, 2-methylpropyl ester
  • Acetic acid, cyano-, isobutyl ester
  • Isobutyl cyanoacetate

Registry Numbers

CAS Registry Number

  • 13361-31-4

FDA UNII

  • ID1WNZ1D0S

System Generated Number

  • 0013361314

Structure Descriptors

InChI

1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3

InChIKey

HRGQEKKNLHJZGZ-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 4520mg/kg (4520mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981,