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Substance Name: Octanoic acid, methyl ester
RN: 111-11-5
UNII: 7MO740X6QL
InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Classification Code

  • TSCA Flag TP (Subject to the Proposed TSCA Section 4 Test Rule)

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.2392
 
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Names and Synonyms

Name of Substance

  • Methyl caprylate
  • Methyl octanoate
  • Octanoic acid, methyl ester

Synonyms

  • 4-02-00-00986 (Beilstein Handbook Reference)
  • AI3-01979
  • BRN 1752270
  • Caprylic acid methyl ester
  • EC 203-835-0
  • EINECS 203-835-0
  • FEMA No. 2728
  • HSDB 5544
  • Methyl caprylate
  • Methyl caprylate (natural)
  • Methyl n-octanoate
  • Methyl octanoate
  • Methyl octylate
  • NSC 3710
  • Octanoic acid, methyl ester
  • UNII-7MO740X6QL
  • Uniphat A20

Systematic Names

  • Methyl octanoate
  • Octanoic acid, methyl ester

Superlist Names

  • Methyl octanoate
  • Octanoic acid, methyl ester

Registry Numbers

CAS Registry Number

  • 111-11-5

FDA UNII

  • 7MO740X6QL

System Generated Number

  • 0000111115

Structure Descriptors

InChI

1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

InChIKey

JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Smiles

C(CC(=O)OC)CCCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intravenous 48mg/kg (48mg/kg)   Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.00E+01 deg C   EXP
Boiling Point 192.9 deg C   EXP
log P (octanol-water) 3.320 (none)   EST
Water Solubility 64.4 mg/L 20 EXP
Henry's Law Constant 7.83E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 7.54E-12 cm3/molecule-sec 25 EST

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