Tonalide CAS NO.21145-77-7

The Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-, with the CAS registry number 21145-77-7 and EINECS registry number 244-240-6, has the systematic name of 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone. It is a kind of off-white powder, and belongs to the product category of Aromatics. And the molecular formula of this chemical is C₁₈H₂₆O. What's more, it is usually used for non-alcoholic perfumes.

The physical properties of Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)- are as followings: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.37; (4)ACD/LogD (pH 7.4): 6.37; (5)ACD/BCF (pH 5.5): 40747.79; (6)ACD/BCF (pH 7.4): 40747.79; (7)ACD/KOC (pH 5.5): 69421.74; (8)ACD/KOC (pH 7.4): 69421.74; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Ų; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 81.24 cm³; (15)Molar Volume: 280.8 cm³; (16)Polarizability: 32.2×10^-24cm³; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 0.919 g/cm³; (19)Flash Point: 149.9 °C; (20)Enthalpy of Vaporization: 60.21 kJ/mol; (21)Boiling Point: 356.8 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c(cc2c(c1)C(CC(C)C2(C)C)(C)C)C)C
(2)InChI: InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
(3)InChIKey: DNRJTBAOUJJKDY-UHFFFAOYAK

  Physico-chemical characteristics
 Odour profile: Warm, powerful and radiant musk odour
Assay, by GC: 98% min
Melting point/range(℃): 52-57℃
Boiling point/range(℃): 326℃ at 1 atm
Vapour pressure(Pa((℃)): 0.0682Pa at 25℃
Relative density: 600kg/m3(bulk)
Water solubility(mg/kg, ℃): 1.25mg/L at 25℃
Partition coefficient (log Pow): 5.4(slow stirring method)
Flammability: Non flammable
Flash point(℃): Not applicable, melting point ﹥54℃
Explosivity limits (%, v/v): Not explosive
Auto-flammability temp.(℃): No spontaneous ignition
        

The toxicity data is as follows: