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2-Naphthalenemethanol,decahydro-a,a,4a-trimethyl-8-methylene-, (2R,4aR,8aS)- (473-15-4)

Identification
Name:2-Naphthalenemethanol,decahydro-a,a,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-
Synonyms:2-Naphthalenemethanol,1,2a,3,4,4a,5,6,7,8,8aa-decahydro-a,a,4ab-trimethyl-8-methylene- (7CI); 2-Naphthalenemethanol, decahydro-a,a,4a-trimethyl-8-methylene-, [2R-(2a,4aa,8ab)]-; Eudesm-4(14)-en-11-ol (8CI); b-Eudesmol (6CI); (+)-b-Eudesmol; b-Selinenol
CAS:473-15-4
Molecular Formula: C15H26 O
Molecular Weight: 222.37
InChI: InChI=1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
Molecular Structure: (C15H26O) 2-Naphthalenemethanol,1,2a,3,4,4a,5,6,7,8,8aa-decahydro-a,a,4ab-trimethyl-8-methylene- (7CI); 2-Naph...
Properties
Melting Point: 72-74 ºC
Flash Point: 108.6°C
Boiling Point: 301.7°Cat760mmHg
Density:0.95g/cm3
Refractive index:1.498
Specification:

The beta-Eudesmol with cas registry number of 473-15-4, belongs to the following product categories: Plant Oils, Toxins, Phenolic Acids & Derivatives. Its systematic name and IUPAC name are the same, which is 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,
8a-octahydronaphthalen-2-yl]propan-2-ol. When use this chemical, please avoid contact with skin and eyes and do not breathe dust. 

Physical properties about this chemical are: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2137.71; (6)ACD/BCF (pH 7.4): 2137.71; (7)ACD/KOC (pH 5.5): 8417.33; (8)ACD/KOC (pH 7.4): 8417.33; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 68.45 cm3; (15)Molar Volume: 233.1 cm3; (16)Polarizability: 27.13×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Enthalpy of Vaporization: 62.85 kJ/mol; (19)Vapour Pressure: 0.000101 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: OC([C@H]2C[C@H]1C(=C)\CCC[C@@]1(CC2)C)(C)C;
(2)InChI: InChI=1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1;
(3)InChIKey: BOPIMTNSYWYZOC-VNHYZAJKBC;
(4)Std. InChI: InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1;
(5)Std. InChIKey: BOPIMTNSYWYZOC-VNHYZAJKSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #92-13629,

 

Flash Point: 108.6°C
Storage Temperature: 2-8°C
Safety Data
 

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