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Substance Name: Isobutyl phenylacetate
RN: 102-13-6
UNII: 2QK898564G
InChIKey: RJASFPFZACBKBE-UHFFFAOYSA-N

Molecular Formula

  • C12-H16-O2

Molecular Weight

  • 192.2564
 
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Names and Synonyms

Name of Substance

  • Isobutyl phenylacetate

Synonyms

  • 2-Methylpropyl benzeneacetate
  • 2-Methylpropyl phenylacetate
  • Acetic acid, phenyl-, isobutyl ester
  • AI3-01969
  • Benzeneacetic acid, 2-methylpropyl ester
  • CCRIS 7324
  • EINECS 203-007-9
  • FEMA No. 2210
  • Isobutyl alpha-toluate
  • Isobutyl phenylacetate
  • Isobutyl phenylethanoate
  • NSC 6602
  • Phenylacetic acid, isobutyl ester
  • UNII-2QK898564G

Systematic Names

  • Acetic acid, phenyl-, isobutyl ester (6CI,8CI)
  • Benzeneacetic acid, 2-methylpropyl ester
  • Isobutyl phenylacetate

Superlist Name

  • Isobutyl phenylacetate

Registry Numbers

CAS Registry Number

  • 102-13-6

FDA UNII

  • 2QK898564G

System Generated Number

  • 0000102136

Structure Descriptors

InChI

InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

RJASFPFZACBKBE-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)Cc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 247 deg C   EXP
log P (octanol-water) 3.480 (none)   EST
Atmospheric OH Rate Constant 8.08E-12 cm3/molecule-sec 25 EST

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