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Substance Name: Isobutyl heptanoate
RN: 7779-80-8
UNII: LJS6KH0B8M
InChIKey: HXJOYVPESRRCDB-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C11-H22-O2

Molecular Weight

  • 186.293
 
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Names and Synonyms

Name of Substance

  • Isobutyl heptanoate

Synonyms

  • 1-02-00-00145 (Beilstein Handbook Reference)
  • 2-Methyl-1-propyl heptanoate
  • 2-Methylpropyl heptanoate
  • AI3-33578
  • BRN 1760201
  • EINECS 231-940-1
  • FEMA No. 2200
  • Heptanoic acid, 2-methylpropyl ester
  • Heptanoic acid, isobutyl ester
  • Isobutyl heptanoate
  • Isobutyl heptoate
  • Isobutyl heptylate
  • UNII-LJS6KH0B8M

Systematic Names

  • Heptanoic acid, 2-methylpropyl ester
  • Heptanoic acid, isobutyl ester
  • Isobutyl heptanoate

Superlist Name

  • Isobutyl heptanoate

Registry Numbers

CAS Registry Number

  • 7779-80-8

FDA UNII

  • LJS6KH0B8M

System Generated Number

  • 0007779808

Structure Descriptors

InChI

1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3

InChIKey

HXJOYVPESRRCDB-UHFFFAOYSA-N

Smiles

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

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 208 deg C   EXP
log P (octanol-water) 4.230 (none)   EST
Atmospheric OH Rate Constant 1.05E-11 cm3/molecule-sec 25 EST

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