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Substance Name: 2-Methylpropyl isobutyrate
RN: 97-85-8
UNII: Y495J99R5D
InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
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Names and Synonyms

Name of Substance

  • 2-Methylpropyl isobutyrate
  • Isobutyl isobutyrate

Synonyms

  • 2-Methyl-1-propyl 2-methylpropanoate
  • 2-Methylpropyl 2-methylpropanoate
  • 2-Methylpropyl 2-methylpropionate
  • 2-Methylpropyl isobutyrate
  • 4-02-00-00847 (Beilstein Handbook Reference)
  • AI3-06122
  • BRN 1701355
  • EINECS 202-612-5
  • FEMA No. 2189
  • FEMA Number 2189
  • HSDB 5311
  • Isobutyl 2-methylpropanoate
  • Isobutyl isobutanoate
  • Isobutyl isobutyrate
  • Isobutyl isobutyrate (natural)
  • Isobutylester kyseliny isomaselne
  • Isobutylester kyseliny isomaselne [Czech]
  • Isobutyric acid, isobutyl ester
  • NSC 6538
  • Propanoic acid, 2-methyl-, 2-methylpropyl ester
  • UNII-Y495J99R5D

Systematic Names

  • Isobutyl isobutyrate
  • Isobutyric acid, isobutyl ester
  • Propanoic acid, 2-methyl-, 2-methylpropyl ester

Superlist Names

  • Isobutyl isobutyrate
  • Isobutyl isobutyrate [UN2528] [Flammable liquid]
  • Isobutyric acid, isobutyl ester
  • UN2528

Registry Numbers

CAS Registry Number

  • 97-85-8

FDA UNII

  • Y495J99R5D

System Generated Number

  • 0000097858

Structure Descriptors

InChI

1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

InChIKey

RXGUIWHIADMCFC-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 12800mg/kg (12800mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 337, 1978.
rabbit LD50 skin > 8600mg/kg (8600mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974.
rat LC50 inhalation 5000ppm/6H (5000ppm)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974.
rat LD50 oral 12800mg/kg (12800mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.07E+01 deg C   EXP
Boiling Point 148.6 deg C   EXP
log P (octanol-water) 2.680 (none)   EST
Water Solubility 1000 mg/L 20 EXP
Vapor Pressure 4.33 mm Hg 25 EXP
Henry's Law Constant 8.22E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.72E-12 cm3/molecule-sec 25 EST

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