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Substance Name: Methyl heptanoate
RN: 106-73-0
UNII: 1J543V5703
InChIKey: XNCNNDVCAUWAIT-UHFFFAOYSA-N

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
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Names and Synonyms

Name of Substance

  • Methyl heptanoate

Synonyms

  • 4-02-00-00960 (Beilstein Handbook Reference)
  • AI3-33581
  • BRN 1747147
  • EINECS 203-428-8
  • FEMA No. 2705
  • Heptanoic acid, methyl ester
  • Methyl enanthate
  • Methyl heptanoate
  • Methyl heptoate
  • Methyl heptylate
  • Methyl heptylate (natural)
  • Methyl n-heptylate
  • Methyl oenanthylate
  • RTECS MN1512000
  • UNII-1J543V5703

Systematic Names

  • Heptanoic acid, methyl ester
  • Methyl heptanoate

Superlist Name

  • Methyl heptanoate

Registry Numbers

CAS Registry Number

  • 106-73-0

FDA UNII

  • 1J543V5703

System Generated Number

  • 0000106730

Structure Descriptors

InChI

1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChIKey

XNCNNDVCAUWAIT-UHFFFAOYSA-N

Smiles

C(CCCCCC)(OC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 381, 1988.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 381, 1988.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.60E+01 deg C   EXP
Boiling Point 174 deg C   EXP
log P (octanol-water) 2.830 (none)   EST
Water Solubility 309 mg/L 25 EST
Vapor Pressure 1.560 mm Hg 25 EST
Henry's Law Constant 7.23E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.13E-12 cm3/molecule-sec 25 EST

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