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Substance Name: Methyl caproate
RN: 106-70-7
UNII: 246364VPJS
InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C7-H14-O2

Molecular Weight

  • 130.1856
 
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Names and Synonyms

Results Name

  • Methyl caproate

Name of Substance

  • Hexanoic acid, methyl ester
  • Methyl caproate
  • Methyl hexanoate

Synonyms

  • 4-02-00-00921 (Beilstein Handbook Reference)
  • BRN 1744683
  • EC 203-425-1
  • EINECS 203-425-1
  • FEMA No. 2708
  • Methyl caproate
  • Methyl caproate (natural)
  • Methyl capronate
  • Methyl hexanoate
  • Methyl hexoate
  • Methyl hexylate
  • Methyl n-hexanoate
  • NSC 5023
  • UNII-246364VPJS

Systematic Names

  • Hexanoic acid, methyl ester
  • Methyl hexanoate

Superlist Name

  • Methyl hexanoate

Registry Numbers

CAS Registry Number

  • 106-70-7

FDA UNII

  • 246364VPJS

System Generated Number

  • 0000106707

Structure Descriptors

InChI

InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChIKey

NUKZAGXMHTUAFE-UHFFFAOYSA-N

Smiles

CCCCCC(=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982.
mammal (species unspecified) LC50 inhalation 11500mg/m3 (11500mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LC50 inhalation 14gm/m3/2H (14000mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 82, 1982.
mouse LDLo intravenous 48mg/kg (48mg/kg)   Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.10E+01 deg C   EXP
Boiling Point 149.5 deg C   EXP
log P (octanol-water) 2.340 (none)   EST
Water Solubility 1330 mg/L 20 EXP
Vapor Pressure 3.72 mm Hg 25 EXP
Henry's Law Constant 3.67E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 4.72E-12 cm3/molecule-sec 25 EST

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