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Substance Name: Butanoic acid, 3-oxo-, 1,1'-(2-((1,3-dioxobutoxy)methyl)-2-ethyl-1,3-propanediyl) ester
RN: 22208-25-9
InChIKey: VRWWRSQIOZLGAM-UHFFFAOYSA-N

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C18-H26-O9

Molecular Weight

  • 386.394
 
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Names and Synonyms

Synonyms

  • 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacetoacetate
  • Acetoacetic acid, 1,1,1-trihydroxy-methylpropane triester
  • BRN 4332148
  • Trimethylolpropane triacetoacetate

Systematic Names

  • 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, triacetoacetate
  • Acetoacetic acid, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (8CI)
  • Butanoic acid, 3-oxo-, 1,1'-(2-((1,3-dioxobutoxy)methyl)-2-ethyl-1,3-propanediyl) ester
  • Butanoic acid, 3-oxo-, 2-((1,3-dioxobutoxy)methyl)-2-ethyl-1,3-propanediyl ester

Registry Numbers

CAS Registry Number

  • 22208-25-9

System Generated Number

  • 0022208259

Structure Descriptors

InChI

1S/C18H26O9/c1-5-18(9-25-15(22)6-12(2)19,10-26-16(23)7-13(3)20)11-27-17(24)8-14(4)21/h5-11H2,1-4H3

InChIKey

VRWWRSQIOZLGAM-UHFFFAOYSA-N

Smiles

C(C(COC(CC(C)=O)=O)(CC)COC(CC(C)=O)=O)OC(CC(C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 16mL/kg (16mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 oral 34300uL/kg (34.3mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.