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Substance Name: Methyl phenylacetate
RN: 101-41-7
UNII: D4PDC41X96
InChIKey: CRZQGDNQQAALAY-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H10-O2

Molecular Weight

  • 150.176
 
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Names and Synonyms

Name of Substance

  • Methyl phenylacetate

Synonyms

  • Acetic acid, phenyl-, methyl ester
  • AI3-01971
  • Benzeneacetic acid, methyl ester
  • EC 202-940-9
  • EINECS 202-940-9
  • FEMA No. 2733
  • HSDB 8384
  • Methyl 2-phenylacetate
  • Methyl alpha-toluate
  • Methyl benzeneacetate
  • Methyl benzeneethanoate
  • Methyl phenylacetate
  • Methyl phenylethanoate
  • NSC 401667
  • Phenylacetic acid, methyl ester
  • UNII-D4PDC41X96

Systematic Names

  • Acetic acid, phenyl-, methyl ester
  • Benzeneacetic acid, methyl ester
  • Methyl phenylacetate

Superlist Name

  • Methyl phenylacetate

Registry Numbers

CAS Registry Number

  • 101-41-7

FDA UNII

  • D4PDC41X96

System Generated Number

  • 0000101417

Structure Descriptors

InChI

1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

CRZQGDNQQAALAY-UHFFFAOYSA-N

Smiles

COC(=O)Cc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 2400mg/kg (2400mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 941, 1974.
rat LD50 oral 2550mg/kg (2550mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 941, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 216.5 deg C   EXP
log P (octanol-water) 1.83 (none)   EXP
Water Solubility 2070 mg/L 25 EST
Vapor Pressure 0.164 mm Hg 25 EST
Henry's Law Constant 1.42E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.74E-12 cm3/molecule-sec 25 EST

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