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Substance Name: Isoamyl formate
RN: 110-45-2
UNII: 50L53EN043
InChIKey: XKYICAQFSCFURC-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C6-H12-O2

Molecular Weight

  • 116.1588
 
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Names and Synonyms

Name of Substance

  • Isoamyl formate

Synonyms

  • 1-Butanol, 3-methyl-, formate
  • 3-Methyl-1-butyl formate
  • 3-Methylbutyl formate
  • 4-02-00-00030 (Beilstein Handbook Reference)
  • AI3-15291
  • BRN 1739893
  • EINECS 203-769-2
  • FEMA No. 2069
  • Formic acid, isopentyl ester
  • Isoamyl formate
  • Isoamyl methanoate
  • Isopentyl alcohol, formate
  • Isopentyl formate
  • Isopentyl methanoate
  • NSC 6530
  • UNII-50L53EN043

Systematic Names

  • 1-Butanol, 3-methyl-, 1-formate
  • 1-Butanol, 3-methyl-, formate
  • Isopentyl alcohol, formate
  • Isopentyl formate

Superlist Name

  • Isoamyl formate

Registry Numbers

CAS Registry Number

  • 110-45-2

FDA UNII

  • 50L53EN043

System Generated Number

  • 0000110452

Structure Descriptors

InChI

1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

InChIKey

XKYICAQFSCFURC-UHFFFAOYSA-N

Smiles

CC(C)CCOC=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 3020mg/kg (3020mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 829, 1979.
rat LD50 oral 9840mg/kg (9840mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -9.35E+01 deg C   EXP
Boiling Point 123.5 deg C   EXP
log P (octanol-water) 1.720 (none)   EST
Water Solubility 3500 mg/L 25 EXP
Vapor Pressure 15.3 mm Hg 25 EXP
Henry's Law Constant 6.74E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 5.97E-12 cm3/molecule-sec 25 EST

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