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Home> Hot Product Listed 3   > 3,3'-Dithiobis(1-hexanol)
58-34-4 structure

3,3'-Dithiobis(1-hexanol)

Iupac Name:methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
CAS No.:58-34-4
Molecular Weight:410.547
Molecular Formula:C24H50O13 (isomer)
Names and Identifiers
Synonyms

3-(1-hydroxyhexan-3-yldisulfanyl)-1-hexanol 3-(1-oxidanylhexan-3-yldisulfanyl)hexan-1-ol 3,3'-disulfanediyldi(hexan-1-ol) 3-[(1-hydroxyhexan-3-yl)disulfanyl]hexan-1-ol 738d347 A822250 AB1006075 acm344738347 AKOS015950869 c12h26o2s2 CTK4H2461 DTXSID90692837 U744

Inchi
InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChkey
BVIDQAVCCRUFGU-UHFFFAOYSA-M
Canonical Smiles
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.COS(=O)(=O)[O-]
Properties
Density
1.94
Melting Point
206-210° (some dec)
Boiling Point
592.2°C at 760 mmHg
Flash Point
146 °C
Safety and Handling
Safety Statements
Poison by ingestion and intraperitoneal routes. An antihistamine and anticholinergic agent. When heated to decomposition it emits very toxic fumes of SOx, NH3, and NOx.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 58-34-4 EC: 3,3'-Dithiobis(1-hexanol) ·ECHA C&L Inventory for CAS: CAS: 58-34-4 EC: 3,3'-Dithiobis(1-hexanol)
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:410.547g/mol
  • Molecular Formula:C24H50O13
  • Compound Is Canonicalized:True
  • Exact Mass:410.133
  • Monoisotopic Mass:410.133
  • Complexity:420
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQAAAAACCjBUAYywYMAAAiA ACRCQDCCAAAhChAIiBwIZIgIYGLgkZGUIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
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