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6600-31-3

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Basic Information
CAS No.: 6600-31-3
Name: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
Molecular Structure:
Molecular Structure of 6600-31-3 (3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane)
Formula: C19H28 O4
Molecular Weight: 320.429
Synonyms: NSC 82301;Vulkazon AFS
Density: 1.14g/cm3
Melting Point: 96-97 °C(Solv: methanol (67-56-1))
Boiling Point: 441.7°C at 760 mmHg
Flash Point: 133.1°C
Solubility: 1.84mg/L at 20℃
Safety: Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 36.92000
LogP: 3.43120
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Chemistry

Molecule structure of 3,9,Di-(3-cyclohexenyl)-2,4,8,10-tetraoxaspiro(5,5)undecane (CAS NO.6600-31-3) :

IUPAC Name: 3,9-di(cyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane 
Molecular Weight: 320.42322 g/mol
Molecular Formula: C19H28O4 
Density: 1.14 g/cm3 
Boiling Point: 441.7 °C at 760 mmHg 
Flash Point: 133.1 °C
Index of Refraction: 1.544
Molar Refractivity: 88.56 cm3
Molar Volume: 280.1 cm3
Polarizability: 35.1*10-24 cm3
Surface Tension: 43.1 dyne/cm 
Enthalpy of Vaporization: 67.22 kJ/mol
Vapour Pressure: 1.38E-07 mmHg at 25 °C
XLogP3-AA: 3.2
H-Bond Acceptor: 4
Rotatable Bond Count: 2
Exact Mass: 320.198759
MonoIsotopic Mass: 320.198759
Topological Polar Surface Area: 36.9
Heavy Atom Count: 23
Complexity: 397
Canonical SMILES: C1CC(CC=C1)C2OCC3(CO2)COC(OC3)C4CCC=CC4
InChI: InChI=1S/C19H28O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-3,5,15-18H,4,6-14H2
InChIKey: WKTJXDHLMJKSGI-UHFFFAOYSA-N
EINECS of 3,9,Di-(3-cyclohexenyl)-2,4,8,10-tetraoxaspiro(5,5)undecane (CAS NO.6600-31-3) : 229-542-8

Toxicity Data With Reference

1.    

ivn-mus LD50:320 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#01914 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 3,9,Di-(3-cyclohexenyl)-2,4,8,10-tetraoxaspiro(5,5)undecane (CAS NO.6600-31-3) is also called 2,4,8,10-Tetraoxaspiro(5.5)undecane, 3,9-di(3-cyclohexenyl)- ; 4-19-00-05691 (Beilstein Handbook Reference) ; BRN 0282701 ; Bis(.DELTA.-tetrahydrobenzylidene)pentaerythritol ; Bis(delta-tetrahydrobenzylidene)pentaerythritol ; NSC 82301 ; 2,4,8,10-Tetraoxaspiro(5.5)undecane, 3,9-di-3-cyclohexen-1-yl- ; 3,9-Dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro(5.5)undecane .