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Home> Hot Product Listed P   > Propanoic acid,3-(octylthio)-,1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] est...
822-12-8 structure

Propanoic acid,3-(octylthio)-,1,1'-[2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediyl] ester

Iupac Name:sodium;tetradecanoate
CAS No.:822-12-8
EINECS(EC#): 266-717-8
Molecular Weight:250.358
Molecular Formula:C23H26CL3NO2 (isomer)
Names and Identifiers
Synonyms

2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)propane-1,3-diyl bis(3-(octylthio)propionate) 3-{[3-(octylsulfanyl)propanoyl]oxy}-2,2-bis({[3-(octylsulfanyl)propanoyl]oxy}methyl)propyl 3-(octylsulfanyl)propanoate 3-octylthiopropionic acid, pentaerythritol ester (4:1) AC1L4XTL AC1Q6330 CTK5D3214 einecs 275-047-5 LP018890 propanoic acid, 3-(octylthio)-, 2,2-bis((3-(octylthio)-1-oxopropoxy)methyl)-1,3-propanediyl ester Propanoicacid, 3-(octylthio)-, 2,2-bis[[3-(octylthio)-1-oxopropoxy]methyl]-1,3-propanediylester (9CI) SCHEMBL9356322

Inchi
InChI=1S/C14H28O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1
InChkey
JUQGWKYSEXPRGL-UHFFFAOYSA-M
Canonical Smiles
CCCCCCCCCCCCCC(=O)[O-].[Na+]
Properties
Melting Point
58.8 ºC
Boiling Point
604.8°Cat760mmHg
Flash Point
216°C
Safety and Handling
Safety Statements
Poison by intravenous route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:250.358g/mol
  • Molecular Formula:C23H26CL3NO2
  • Compound Is Canonicalized:True
  • Exact Mass:250.191
  • Monoisotopic Mass:250.191
  • Complexity:160
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceBwMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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