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Substance Name: 3-Pyrrolidinecarboxylic acid, 1-hexyl-5-oxo-, methyl ester
RN: 71548-53-3
InChIKey: GJHNTLQYACBIND-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Skin / Eye Irritant

Molecular Formula

  • C12-H21-N-O3

Molecular Weight

  • 227.3019
 
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Names and Synonyms

Synonyms

  • 1-Hexyl-4-methyloxycarbonyl-2-pyrrolidone
  • 1-Hexyl-5-oxo-3-pyrrolidinecarboxylic acid methyl ester
  • 5-22-06-00041 (Beilstein Handbook Reference)
  • BRN 0399214

Systematic Name

  • 3-Pyrrolidinecarboxylic acid, 1-hexyl-5-oxo-, methyl ester

Registry Numbers

CAS Registry Number

  • 71548-53-3

System Generated Number

  • 0071548533

Structure Descriptors

InChI

1S/C12H21NO3/c1-3-4-5-6-7-13-9-10(8-11(13)14)12(15)16-2/h10H,3-9H2,1-2H3

InChIKey

GJHNTLQYACBIND-UHFFFAOYSA-N

Smiles

CCCCCCN1CC(CC1=O)C(=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1gm/kg (1000mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 38, Pg. 2308, 1990.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 4 deg C   EXP
log P (octanol-water) 2.3 (none)   EXP
Water Solubility 1.29E+04 mg/L 32 EXP
Vapor Pressure 2.60E-05 mm Hg 25 EST
Henry's Law Constant 3.10E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.09E-11 cm3/molecule-sec 25 EST

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