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Substance Name: Isobutyl n-butyrate
RN: 539-90-2
UNII: 827NDQ0P0W
InChIKey: RGFNRWTWDWVHDD-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
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Names and Synonyms

Name of Substance

  • Isobutyl n-butyrate

Synonyms

  • 2-Methyl-1-propyl butyrate
  • 2-Methylpropyl butanoate
  • 2-Methylpropyl butyrate
  • 4-02-00-00790 (Beilstein Handbook Reference)
  • AI3-11267
  • BRN 1747322
  • Butanoic acid, 2-methylpropyl ester
  • Butanoic acid, isobutyl ester
  • EINECS 208-729-8
  • FEMA No. 2187
  • Isobutyl butanoate
  • Isobutyl butyrate
  • Isobutyl butyrate (natural)
  • Isobutyl n-butyrate
  • Isobutyl-n-butyrate
  • NSC 406938
  • UNII-827NDQ0P0W

Systematic Names

  • Butanoic acid, 2-methylpropyl ester
  • Butyric acid, isobutyl ester
  • Isobutyl butyrate

Superlist Name

  • Isobutyl butyrate

Registry Numbers

CAS Registry Number

  • 539-90-2

FDA UNII

  • 827NDQ0P0W

System Generated Number

  • 0000539902

Structure Descriptors

InChI

1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

InChIKey

RGFNRWTWDWVHDD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 9520mg/kg (9520mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 156.9 deg C   EXP
log P (octanol-water) 2.760 (none)   EST
Atmospheric OH Rate Constant 6.23E-12 cm3/molecule-sec 25 EST

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