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Substance Name: Isobutyl benzoate
RN: 120-50-3
UNII: KQ6XZ9WJII
InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N

Molecular Formula

  • C11-H14-O2

Molecular Weight

  • 178.23
 
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Names and Synonyms

Name of Substance

  • Isobutyl benzoate

Synonyms

  • 2-Methylpropyl benzoate
  • 4-09-00-00291 (Beilstein Handbook Reference)
  • AI3-01267
  • Benzoic acid, 2-methylpropyl ester
  • Benzoic acid, isobutyl ester
  • BRN 2045961
  • EINECS 204-401-3
  • FEMA No. 2185
  • Isobutyl benzoate
  • Isobutyl benzoate (natural)
  • NSC 6580
  • UNII-KQ6XZ9WJII

Systematic Names

  • Benzoic acid, 2-methylpropyl ester
  • Benzoic acid, isobutyl ester (6CI,7CI,8CI)
  • Isobutyl benzoate

Superlist Name

  • Isobutyl benzoate

Registry Numbers

CAS Registry Number

  • 120-50-3

FDA UNII

  • KQ6XZ9WJII

System Generated Number

  • 0000120503

Structure Descriptors

InChI

1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

KYZHGEFMXZOSJN-UHFFFAOYSA-N

Smiles

c1(C(OCC(C)C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 4800mg/kg (4800mg/kg)   Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.
rat LD50 oral 5600mg/kg (5600mg/kg)   Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 242 deg C   EXP
log P (octanol-water) 3.230 (none)   EST
Atmospheric OH Rate Constant 5.19E-12 cm3/molecule-sec 25 EST

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