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Substance Name: Isobutyl propionate
RN: 540-42-1
UNII: 8Q382JSY9T
InChIKey: FZXRXKLUIMKDEL-UHFFFAOYSA-N

Molecular Formula

  • C7-H14-O2

Molecular Weight

  • 130.186
 
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Names and Synonyms

Name of Substance

  • Isobutyl propionate

Synonyms

  • 2-Methyl-1-propyl propanoate
  • 2-Methylpropyl propanoate
  • 2-Methylpropyl propionate
  • 4-02-00-00709 (Beilstein Handbook Reference)
  • AI3-28238
  • BRN 1745554
  • EINECS 208-746-0
  • FEMA No. 2212
  • Isobutyl propanoate
  • Isobutyl propionate
  • Isobutyl propionate (natural)
  • NSC 8450
  • Propanoic acid, 2-methylpropyl ester
  • Propionic acid, isobutyl ester
  • UNII-8Q382JSY9T

Systematic Names

  • Isobutyl propionate
  • Propanoic acid, 2-methylpropyl ester
  • Propionic acid, isobutyl ester

Superlist Names

  • Isobutyl propionate
  • Isobutyl propionate [UN2394] [Flammable liquid]
  • UN2394

Registry Numbers

CAS Registry Number

  • 540-42-1

FDA UNII

  • 8Q382JSY9T

System Generated Number

  • 0000540421

Structure Descriptors

InChI

1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

InChIKey

FZXRXKLUIMKDEL-UHFFFAOYSA-N

Smiles

C(OCC(C)C)(CC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 5599mg/kg (5599mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.14E+01 deg C   EXP
Boiling Point 137 deg C   EXP
log P (octanol-water) 2.260 (none)   EST
Water Solubility 1700 mg/L 25 EXP
Vapor Pressure 6.47 mm Hg 25 EXP
Henry's Law Constant 5.45E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.02E-12 cm3/molecule-sec 25 EST

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