Cas no 36452-66-1 (calcium bis[3-(dodecylthio)propionate])

calcium bis[3-(dodecylthio)propionate] structure
36452-66-1 structure
Product Name:calcium bis[3-(dodecylthio)propionate]
CAS No:36452-66-1
MF:C30H58CaO4S2
MW:586.98712682724
CID:921370
PubChem ID:118983
Update Time:2025-04-19

calcium bis[3-(dodecylthio)propionate] Chemical and Physical Properties

Names and Identifiers

    • calcium bis[3-(dodecylthio)propionate]
    • Calcium 3-dodecylthiopropanoate
    • Calcium 3-laurylthiopropionate
    • Calcium bis(3-(dodecylthio)propionate)
    • calcium bis[3-(dodecylsulfanyl)propanoate]
    • Propanoic acid, 3-(dodecylthio)-, calcium salt
    • Propanoic acid, 3-(dodecylthio)-, calcium salt (2:1)
    • calcium 3-dodecylsulfanylpropanoate
    • EINECS 253-046-0
    • DB-254151
    • DTXSID30890835
    • NS00089115
    • 36452-66-1
    • WPBKLXIJCPTIAL-UHFFFAOYSA-L
    • Inchi: 1S/2C15H30O2S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2*2-14H2,1H3,(H,16,17);/q;;+2/p-2
    • InChI Key: WPBKLXIJCPTIAL-UHFFFAOYSA-L
    • SMILES: [Ca+2].S(CCC(=O)[O-])CCCCCCCCCCCC.S(CCC(=O)[O-])CCCCCCCCCCCC

Computed Properties

  • Exact Mass: 586.34054
  • Monoisotopic Mass: 586.340243
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 26
  • Complexity: 178
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 131

Experimental Properties

  • Boiling Point: 397.5°C at 760 mmHg
  • Flash Point: 194.2°C
  • PSA: 80.26
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