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Substance Name: Calcium behenate
RN: 3578-72-1
UNII: J5VFA9V6YG
InChIKey: SMBKCSPGKDEPFO-UHFFFAOYSA-L

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C22-H44-O2.1/2Ca

Molecular Weight

  • 719.237
 
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Names and Synonyms

Name of Substance

  • Calcium behenate
  • Calcium docosanoate
  • Docosanoic acid, calcium salt

Synonyms

  • Calcium behenate
  • Calcium docosanoate
  • EINECS 222-700-7
  • UNII-J5VFA9V6YG

Systematic Names

  • Calcium didocosanoate
  • Docosanoic acid, calcium salt
  • Docosanoic acid, calcium salt (2:1)

Registry Numbers

CAS Registry Number

  • 3578-72-1

FDA UNII

  • J5VFA9V6YG

System Generated Number

  • 0003578721

Molecular Formulas

Molecular Formula

  • C22-H44-O2.1/2Ca

Molecular Formula Fragments

  • C22-H44-O2
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C22H44O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);/q;;+2/p-2

InChIKey

SMBKCSPGKDEPFO-UHFFFAOYSA-L

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5gm/kg (5000mg/kg)   United States Patent Document. Vol. #4098706,