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Substance Name: Hexanoic acid, 2-ethyl-, 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester
RN: 41905-80-0
InChIKey: VPZWBKSYSNFFTK-UHFFFAOYSA-N

Molecular Formula

  • C26-H30-O3

Molecular Weight

  • 390.52
 
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Names and Synonyms

Synonyms

  • 2-Ethylhexanoic acid 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester
  • BRN 2306068
  • UC 46789

Systematic Name

  • Hexanoic acid, 2-ethyl-, 1-oxo-2-(2,4,6-trimethylphenyl)-1H-inden-3-yl ester

Registry Numbers

CAS Registry Number

  • 41905-80-0

System Generated Number

  • 0041905800

Structure Descriptors

InChI

1S/C26H30O3/c1-6-8-11-19(7-2)26(28)29-25-21-13-10-9-12-20(21)24(27)23(25)22-17(4)14-16(3)15-18(22)5/h9-10,12-15,19H,6-8,11H2,1-5H3

InChIKey

VPZWBKSYSNFFTK-UHFFFAOYSA-N

Smiles

C1(=C(c2ccccc2C1=O)OC([C@@H](CCCC)CC)=O)c1c(cc(C)cc1C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 4gm/kg (4000mg/kg)   "Medicinal Chemistry, Proceedings of the International Symposium on Medicinal Chemistry, Main Lectures, 4th, Noordwijkerhout, Netherlands, 1974," Maas, J., ed., New York, Elsevier Science Pub. Co., 1974Vol. 4, Pg. 143, 1974.
rat LD50 oral 16mg/kg (16mg/kg)   "Medicinal Chemistry, Proceedings of the International Symposium on Medicinal Chemistry, Main Lectures, 4th, Noordwijkerhout, Netherlands, 1974," Maas, J., ed., New York, Elsevier Science Pub. Co., 1974Vol. 4, Pg. 143, 1974.