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21961-08-0

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Basic Information
CAS No.: 21961-08-0
Name: 1-ethenylsulfonylhexane
Molecular Structure:
Molecular Structure of 21961-08-0 (1-ethenylsulfonylhexane)
Formula: C8H16 O2 S
Molecular Weight: 176.28
Synonyms: Sulfone,hexyl vinyl (8CI); Hexyl vinyl sulfone; n-Hexyl vinyl sulfone
Density: 0.997g/cm3
Boiling Point: 294.7°Cat760mmHg
Flash Point: 145.1°C
Safety: Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic fumes of SOx. See also SULFONATES.
PSA: 42.52000
LogP: 3.20580
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Chemistry

Molecule structure of n-Hexyl vinyl sulfone (CAS NO.21961-08-0):

IUPAC Name: 1-Ethenylsulfonylhexane 
Molecular Weight: 176.27644 g/mol
Molecular Formula: C8H16O2S 
Density: 0.997 g/cm3 
Boiling Point: 294.7 °C at 760 mmHg 
Flash Point: 145.1 °C
Index of Refraction: 1.451
Molar Refractivity: 47.66 cm3
Molar Volume: 176.7 cm3
Polarizability: 18.89×10-24 cm3
Surface Tension: 32.7 dyne/cm 
Enthalpy of Vaporization: 51.29 kJ/mol
Vapour Pressure: 0.00281 mmHg at 25 °C
XLogP3-AA: 2.4
H-Bond Acceptor: 2
Rotatable Bond Count: 6
Exact Mass: 176.0871
MonoIsotopic Mass: 176.0871
Topological Polar Surface Area: 34.1
Heavy Atom Count: 11
Complexity: 187
Canonical SMILES: CCCCCCS(=O)(=O)C=C
InChI: InChI=1S/C8H16O2S/c1-3-5-6-7-8-11(9,10)4-2/h4H,2-3,5-8H2,1H3
InChIKey of n-Hexyl vinyl sulfone (CAS NO.21961-08-0): UBDLKKKJTYCRRJ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:570 mg/kg

     AIHAAP    American Industrial Hygiene Association Journal. 30 (1969),470.
2.    

skn-rbt LD50:840 mg/kg

     AIHAAP    American Industrial Hygiene Association Journal. 30 (1969),470.

Safety Profile

Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic fumes of SOx. See also SULFONATES.

Specification

 n-Hexyl vinyl sulfone (CAS NO.21961-08-0) is also named as BRN 1857803 ; Sulfone, hexyl vinyl .