1. Introduction of Galoxolide
Galoxolide, with its CAS registry number 1222-05-5,has the IUPAC name of 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene. As to its production method, you could firstly prepare the raw material of hexamethylhydrindeneol and the formaldehyde, and then go through the process of chloromethylate and ring-closure reaction with chloromethane to obtain the product. When comes to its usage, it is usually applied in producing essence of high class cosmetic and perfume compound for soap.
2. Properties of Galoxolide
(1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.23; (4)ACD/LogD (pH 7.4): 6.23; (5)ACD/BCF (pH 5.5): 32064.7; (6)ACD/BCF (pH 7.4): 32064.7; (7)ACD/KOC (pH 5.5): 58478.84; (8)ACD/KOC (pH 7.4): 58478.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 80.26 cm3; (15)Molar Volume: 273.2 cm3; (16)Polarizability: 31.81×10-24 cm3; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.945 g/cm3; (19)Flash Point: 146.1 °C; (20)Enthalpy of Vaporization: 54.59 kJ/mol; (21)Boiling Point: 326.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000414 mmHg at 25°C; (23)Exact Mass: 258.198365; (24)MonoIsotopic Mass: 258.198365; (25)Topological Polar Surface Area: 9.2; (26)Heavy Atom Count: 19; (27)Complexity: 357.
3. Structure Descriptors of Galoxolide
(1)Canonical SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
(2)InChI: InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3
(3)InChIKey: ONKNPOPIGWHAQC-UHFFFAOYSA-N
4. Toxicity of Galoxolide
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD | skin | > 3250mg/kg (3250mg/kg) | Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998. | |
rat | LD50 | skin | > 5gm/kg (5000mg/kg) | Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998. | |
rat | LDLo | oral | 3250mg/kg (3250mg/kg) | Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998. |
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