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Substance Name: Isobutyric acid, alpha-hydroxy-, 2-phenylethyl ester
RN: 10290-01-4
InChIKey: KMIPJIHGWNMYRS-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Insect Attractant, Repellent and Chemosterilant

Molecular Formula

  • C12-H16-O3

Molecular Weight

  • 208.255
 
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Names and Synonyms

Synonyms

  • 2-Fenylethylester kyseliny alpha-hydroxyisomaselne
  • 2-Fenylethylester kyseliny alpha-hydroxyisomaselne [Czech]
  • 2-Phenylethyl alpha-hydroxyisobutyrate
  • 3-06-00-01712 (Beilstein Handbook Reference)
  • alpha-Hydroxyisobutyric acid 2-phenylethyl ester
  • BRN 2722272

Systematic Name

  • Isobutyric acid, alpha-hydroxy-, 2-phenylethyl ester

Registry Numbers

CAS Registry Number

  • 10290-01-4

System Generated Number

  • 0010290014

Structure Descriptors

InChI

1S/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3

InChIKey

KMIPJIHGWNMYRS-UHFFFAOYSA-N

Smiles

c1(CCOC(C(C)(C)O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1100uL/kg (1.1mL/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
mouse LD50 oral 2800uL/kg (2.8mL/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
rabbit LD50 oral 1900uL/kg (1.9mL/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
rabbit LD50 skin > 6mL/kg (6mL/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.
rat LD50 oral 3300uL/kg (3.3mL/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.980 (none)   EST
Water Solubility 5000 mg/L 35 EXP
Atmospheric OH Rate Constant 9.01E-12 cm3/molecule-sec 25 EST

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