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Substance Name: Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
RN: 70636-95-2
InChIKey: FQIMECQOOZKMKC-UHFFFAOYSA-N

Molecular Formula

  • C12-H22-O3

Molecular Weight

  • 214.303
 
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Names and Synonyms

Synonyms

  • 1-Propyl-4-tert-butylbicycloorthocarboxylate
  • 2,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-1-propyl-

Systematic Name

  • Orthobutyric acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol

Registry Numbers

CAS Registry Number

  • 70636-95-2

System Generated Number

  • 0070636952

Structure Descriptors

InChI

1S/C12H22O3/c1-5-6-12-13-7-11(8-14-12,9-15-12)10(2,3)4/h5-9H2,1-4H3

InChIKey

FQIMECQOOZKMKC-UHFFFAOYSA-N

Smiles

C12(OCC(CO1)(CO2)C(C)(C)C)CCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 12mg/kg (12mg/kg)   Toxicology and Applied Pharmacology. Vol. 47, Pg. 287, 1979.