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Substance Name: Allyl 3,5,5-trimethylhexanoate
RN: 71500-37-3
InChIKey: NSXNWIWVNIJLHK-UHFFFAOYSA-N

Molecular Formula

  • C12-H22-O2

Molecular Weight

  • 198.3038
 
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Names and Synonyms

Synonym

  • EINECS 275-536-3

Systematic Names

  • Allyl 3,5,5-trimethylhexanoate
  • Hexanoic acid, 3,5,5-trimethyl-, 2-propenyl ester

Registry Numbers

CAS Registry Number

  • 71500-37-3

System Generated Number

  • 0071500373

Structure Descriptors

InChI

InChI=1S/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3

InChIKey

NSXNWIWVNIJLHK-UHFFFAOYSA-N

Smiles

CC(CC(=O)OCC=C)CC(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.
rat LD50 oral 1400mg/kg (1400mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 639, 1982.