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Substance Name: Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
RN: 70636-93-0
InChIKey: VDMNTYLFXBBACX-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, 4-butyl-1-propyl-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 70636-93-0

System Generated Number

  • 0070636930

Structure Descriptors

InChI

1S/C12H22O3/c1-3-5-7-11-8-13-12(6-4-2,14-9-11)15-10-11/h3-10H2,1-2H3

InChIKey

VDMNTYLFXBBACX-UHFFFAOYSA-N

Smiles

CCCCC12COC(OC1)(OC2)CCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 49mg/kg (49mg/kg)   Toxicology and Applied Pharmacology. Vol. 47, Pg. 287, 1979.