cascalone (Firmenich)
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IUPAC Name :7-propan-2-yl-1,5-benzodioxepin-3-one
InChI :InChI=1/C12H14O3/c1-8(2)9-3-4-11-12(5-9)15-7-10(13)6-14-11/h3-5,8H,6-7H2,1-2H3
Std.InChI: InChI=1S/C12H14O3/c1-8(2)9-3-4-11-12(5-9)15-7-10(13)6-14-11/h3-5,8H,6-7H2,1-2H3
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InChIKey :RFSYHLFFESXTQI-UHFFFAOYAP
Std.InChIKey: RFSYHLFFESXTQI-UHFFFAOYSA-N
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SMILES :CC(C)C1=CC2=C(C=C1)OCC(=O)CO2
Molar Refractivity :55.95 ± 0.3 cm3 (est)
Parachor :454.7 ± 6.0 cm3 (est)
Index of Refraction :1.524 ± 0.02 (est)
Surface Tension :38.4 ± 3.0 dyne/cm (est)
Density :1.129 ± 0.06 g/cm3 (est)
Polarizability :22.18 ± 0.5 10-24cm3 (est)