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Substance Name: Calcium levulinate anhydrous
RN: 591-64-0
UNII: LLQ966USIL
InChIKey: APKDPOQXVKRLEP-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C5-H8-O3.1/2Ca

Molecular Weight

  • 270.293
 
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Names and Synonyms

Name of Substance

  • Calcium levulinate
  • Calcium levulinate anhydrous

Synonyms

  • AI3-04042
  • Calcium 4-oxopentanoate
  • Calcium levulinate
  • Calcium pharmacon
  • Calcium-diasporal
  • EINECS 209-725-9
  • Flanthin
  • Laevucalcin
  • Levucal
  • Levulin calcid
  • Levulinic acid, calcium salt
  • Mil-U-cal
  • UNII-LLQ966USIL

Systematic Names

  • Calcium bis(4-oxovalerate)
  • Pentanoic acid, 4-oxo-, calcium salt
  • Pentanoic acid, 4-oxo-, calcium salt (2:1)

Registry Numbers

CAS Registry Number

  • 591-64-0

FDA UNII

  • LLQ966USIL

Other Registry Number

  • 1298118-75-8

Related Registry Number

  • 123-76-2 (Parent)

System Generated Number

  • 0000591640

Molecular Formulas

Molecular Formula

  • C5-H8-O3.1/2Ca

Molecular Formula Fragments

  • C5-H8-O3
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2

InChIKey

APKDPOQXVKRLEP-UHFFFAOYSA-L

Smiles

C(CCC(=O)[O-])(C)=O.C(CCC(=O)[O-])(C)=O.[Ca+2]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 7250mg/kg (7250mg/kg)   Farmaco, Edizione Pratica. Vol. 26, Pg. 144, 1971.
rat LD50 oral 6140mg/kg (6140mg/kg)   Farmaco, Edizione Pratica. Vol. 26, Pg. 144, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -2.530 (none)   EST
Atmospheric OH Rate Constant 4.19E-12 cm3/molecule-sec 25 EST

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