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Substance Name: Isobutyl salicylate
RN: 87-19-4
UNII: S122C080GX
InChIKey: PTXDBYSCVQQBNF-UHFFFAOYSA-N

Molecular Formula

  • C11-H14-O3

Molecular Weight

  • 194.2286
 
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Names and Synonyms

Results Name

  • Isobutyl salicylate

Name of Substance

  • Isobutyl salicylate

Synonyms

  • 2-Isobutoxycarbonylphenol
  • 2-Methyl-1-propyl salicylate
  • 2-Methylpropyl 2-hydroxybenzoate
  • 2-Methylpropyl o-hydroxybenzoate
  • 3-10-00-00121 (Beilstein Handbook Reference)
  • AI3-24370
  • Benzoic acid, 2-hydroxy-, 2-methylpropyl ester
  • BRN 2615955
  • EINECS 201-729-9
  • FEMA No. 2213
  • Isobutyl o-hydroxybenzoate
  • Isobutyl salicylate
  • NSC 62140
  • Salicylic acid, isobutyl ester
  • UNII-S122C080GX

Systematic Names

  • Benzoic acid, 2-hydroxy-, 2-methylpropyl ester
  • Isobutyl salicylate
  • Salicylic acid, isobutyl ester

Superlist Name

  • Isobutyl salicylate

Registry Numbers

CAS Registry Number

  • 87-19-4

FDA UNII

  • S122C080GX

System Generated Number

  • 0000087194

Structure Descriptors

InChI

1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

InChIKey

PTXDBYSCVQQBNF-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)c1ccccc1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5100mg/kg (5100mg/kg)   Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
rabbit LD50 skin > 5mg/kg (5mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 813, 1975.
rat LD50 oral 1560mg/kg (1560mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 813, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 5.9 deg C   EXP
Boiling Point 261 deg C   EXP
log P (octanol-water) 4.000 (none)   EST
Atmospheric OH Rate Constant 1.55E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.