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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
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. |
Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic fumes of SOx. See also SULFONATES.
n-Hexyl vinyl sulfone (CAS NO.21961-08-0) is also named as BRN 1857803 ; Sulfone, hexyl vinyl .