Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Isopropyl benzoate
RN: 939-48-0
UNII: 1Q2618834N
InChIKey: FEXQDZTYJVXMOS-UHFFFAOYSA-N

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.203
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Isopropyl benzoate

Synonyms

  • 1-Methylethyl benzoate
  • 4-09-00-00289 (Beilstein Handbook Reference)
  • AI3-01132
  • Benzoic acid, 1-methylethyl ester
  • Benzoic acid, isopropyl ester
  • BRN 2044384
  • EINECS 213-361-6
  • FEMA No. 2932
  • Isopropyl benzoate
  • Isopropylester kyseliny benzoove
  • Isopropylester kyseliny benzoove [Czech]
  • UNII-1Q2618834N

Systematic Names

  • Benzoic acid, 1-methylethyl ester
  • Benzoic acid, isopropyl ester
  • Isopropyl benzoate

Superlist Name

  • Isopropyl benzoate

Registry Numbers

CAS Registry Number

  • 939-48-0

FDA UNII

  • 1Q2618834N

System Generated Number

  • 0000939480

Structure Descriptors

InChI

1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

FEXQDZTYJVXMOS-UHFFFAOYSA-N

Smiles

c1(C(OC(C)C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 20mL/kg (20mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat LD50 oral 3730mg/kg (3730mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 216 deg C   EXP
log P (octanol-water) 3.18 (none)   EXP
Water Solubility 126 mg/L 25 EST
Vapor Pressure 0.112 mm Hg 25 EST
Henry's Law Constant 6.12E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.22E-12 cm3/molecule-sec 25 EST

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