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Substance Name: Orthohexanoic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
RN: 78219-79-1
InChIKey: UNGGCBFMTPPGFF-UHFFFAOYSA-N

Molecular Formula

  • C13-H24-O3

Molecular Weight

  • 228.3296
 
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Names and Synonyms

Synonym

  • 2,6,7-Trioxabicyclo(2.2.2)octane, 4-isopropyl-1-pentyl-

Systematic Name

  • Orthohexanoic acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol

Registry Numbers

CAS Registry Number

  • 78219-79-1

System Generated Number

  • 0078219791

Structure Descriptors

InChI

1S/C13H24O3/c1-4-5-6-7-13-14-8-12(9-15-13,10-16-13)11(2)3/h11H,4-10H2,1-3H3

InChIKey

UNGGCBFMTPPGFF-UHFFFAOYSA-N

Smiles

CCCCCC12OCC(CO1)(CO2)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 13mg/kg (13mg/kg)   Toxicology and Applied Pharmacology. Vol. 47, Pg. 287, 1979.