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Substance Name: Orthovaleric acid, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
RN: 70636-98-5
InChIKey: YMCFWLFLADLFCM-UHFFFAOYSA-N

Molecular Formula

  • C12-H22-O3

Molecular Weight

  • 214.3028
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 70636-98-5

System Generated Number

  • 0070636985

Structure Descriptors

InChI

1S/C12H22O3/c1-4-5-6-12-13-7-11(8-14-12,9-15-12)10(2)3/h10H,4-9H2,1-3H3

InChIKey

YMCFWLFLADLFCM-UHFFFAOYSA-N

Smiles

CCCCC12OCC(CO1)(CO2)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 7mg/kg (7mg/kg)   Toxicology and Applied Pharmacology. Vol. 47, Pg. 287, 1979.