Product Name

  • Name

    1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate

  • EINECS
  • CAS No. 117-98-6
  • Density 0.99g/cm3
  • Solubility
  • Melting Point
  • Formula C17H26 O2
  • Boiling Point 335.3°Cat760mmHg
  • Molecular Weight 263.44
  • Flash Point 149.9°C
  • Transport Information
  • Appearance
  • Safety A skin irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 117-98-6 (1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate)
  • Hazard Symbols
  • Synonyms 6-Azulenol,1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate (7CI,8CI);6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-,acetate (9CI)
  • PSA 26.30000
  • LogP 4.26680

6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate Chemical Properties

Molecular Formula: C17H26O2
Molecular Weight: 262.387140 g/mol
The Molecular Structure of 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate (CAS NO.117-98-6):
IUPAC: (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate 
Density: 0.99 g/cm3
Flash Point: 149.9 °C
Enthalpy of Vaporization: 57.84 kJ/mol
Boiling Point: 335.3 °C at 760 mmHg
Vapour Pressure: 0.00012 mmHg at 25°C
Nominal Mass: 262 Da
Average Mass: 262.3871 Da
Monoisotopic Mass: 262.19328 Da 
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.76
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 5.5): 14022.56
ACD/BCF (pH 7.4): 14022.56
ACD/KOC (pH 5.5): 32350.93
ACD/KOC (pH 7.4): 32350.93 
Polar Surface Area: 26.3Å2
Index of Refraction: 1.501
Molar Refractivity: 77.57 cm3
Molar Volume: 262.9 cm3
Surface Tension: 33.6 dyne/cm
InChI: InChI=1/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
Smiles: C\1[C@@H]2[C@@H](C(=C[C@@H](C[C@@H]2C)OC(C)=O)C)CC1=C(\C)C

6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTXAV    Food and Cosmetics Toxicology. 12 (1974),1011.

6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate Consensus Reports

Reported in EPA TSCA Inventory.

6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate Safety Profile

A skin irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.

6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate Specification

 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate (CAS NO.117-98-6) is also called as EINECS 204-225-7 ; 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-, acetate ; 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-acetate ; 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetate .

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