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Substance Name: 3-Cyano-3,5,5-trimethylcyclohexanone
RN: 7027-11-4
UNII: 0IBM7D6DSA
InChIKey: JJDFVIDVSCYKDS-UHFFFAOYSA-N

Classification Codes

  • Skin / Eye Irritant
  • TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C10-H15-N-O

Molecular Weight

  • 165.234
 
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Names and Synonyms

Name of Substance

  • 3-Cyano-3,5,5-trimethylcyclohexanone

Synonyms

  • 3,3,5-Trimethyl-5-cyanocyclohexanone
  • 3-Cyano-3,5,5-trimethylcyclohexanone
  • 5-Oxo-1,3,3-trimethylcyclohexanecarbonitrile
  • AI3-37061
  • EC 411-490-4
  • Isophoronenitrile
  • UNII-0IBM7D6DSA

Systematic Names

  • 3-Cyano-3,5,5-trimethylcyclohexanone
  • Cychohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-
  • Cyclohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-
  • Cyclohexanecarbonitrile, 5-oxo-1,3,3-trimethyl-

Superlist Name

  • Cyclohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-

Registry Numbers

CAS Registry Number

  • 7027-11-4

FDA UNII

  • 0IBM7D6DSA

Other Registry Numbers

  • 137353-71-0
  • 144975-27-9
  • 78948-79-5

System Generated Number

  • 0007027114

Structure Descriptors

InChI

1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3

InChIKey

JJDFVIDVSCYKDS-UHFFFAOYSA-N

Smiles

N#C[C@@]1(CC(C)(C)CC(C1)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo skin 16gm/kg (16000mg/kg) GASTROINTESTINAL: OTHER CHANGES

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

MUSCULOSKELETAL: OTHER CHANGES
National Technical Information Service. Vol. OTS0539405,
rat LD50 oral 61600ug/kg (61.6mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0539405,