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Substance Name: Isoamyl isovalerate
RN: 659-70-1
UNII: 16M1VA1FJY
InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C10-H20-O2

Molecular Weight

  • 172.266
 
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Names and Synonyms

Name of Substance

  • Isoamyl isovalerate

Synonyms

  • 3-Methylbutyl 3-methylbutanoate
  • 3-Methylbutyl 3-methylbutyrate
  • 3-Methylbutyl isovalerate
  • 4-02-00-00899 (Beilstein Handbook Reference)
  • AI3-06045
  • Apple essence
  • Apple oil
  • BRN 1753884
  • Butanoic acid, 3-methyl-, 3-methylbutyl ester
  • CCRIS 1348
  • EINECS 211-536-1
  • FEMA No. 2085
  • iso-Amyl isovalerate
  • Isoamyl 3-methylbutanoate
  • Isoamyl 3-methylbutyrate
  • Isoamyl isopentanoate
  • Isoamyl isovalerate
  • Isoamyl isovalerate (natural)
  • Isoamyl isovalerianate
  • Isoamyl valerianate
  • Isopentyl 3-methylbutanoate
  • Isopentyl 3-methylbutyrate
  • Isopentyl alcohol, isovalerate
  • Isopentyl isopentanoate
  • Isopentyl isovalerate
  • Isovaleric acid, isopentyl ester
  • NSC 6565
  • Solusterol
  • UNII-16M1VA1FJY

Systematic Names

  • 3-Methylbutyl isovalerate
  • Butanoic acid, 3-methyl-, 3-methylbutyl ester
  • Isoamyl isovalerate
  • Isovaleric acid, isopentyl ester

Superlist Name

  • Isoamyl isovalerate

Registry Numbers

CAS Registry Number

  • 659-70-1

FDA UNII

  • 16M1VA1FJY

System Generated Number

  • 0000659701

Structure Descriptors

InChI

InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

InChIKey

XINCECQTMHSORG-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)CC(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 13956mg/kg (13956mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 190.4 deg C   EXP
log P (octanol-water) 3.660 (none)   EST
Water Solubility 44.6 mg/L 25 EST
Vapor Pressure 0.886 mm Hg 25 EXP
Henry's Law Constant 1.27E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.05E-12 cm3/molecule-sec 25 EST

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