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Methyl cedryl ether

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Name

Methyl cedryl ether

EINECS 243-384-7
CAS No. 19870-74-7 Density 0.964 g/cm3
PSA 9.23000 LogP 4.26390
Solubility N/A Melting Point N/A
Formula C16H28O Boiling Point 268.305 °C at 760 mmHg
Molecular Weight 236.398 Flash Point 110.341 °C
Transport Information N/A Appearance Colorless or light yellow liquid with sweet and dry ambergris
Safety Risk Codes R36/37/38
Molecular Structure Molecular Structure of 19870-74-7 (Methyl cedryl ether) Hazard Symbols N/A
Synonyms

1H-3a,7-Methanoazulene,octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R-(3a,3ab,6b,7b,8aa)]-;Cedrane, 8-methoxy- (8CI);1H-3a,7-Methanoazulene,octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)-;Cedrol methyl ether;Cedramber;8-Methoxycedrane;

 

Methyl cedryl ether Specification

The Methyl cedryl ether, with the CAS registry number 19870-74-7, is also known as 1H-3a,7-Methanoazulene,octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)-. It belongs to the product categories of Alphabetical Listings; Essential Oils Flavors and Fragrances; Flavors and Fragrances; M-N. Its EINECS number is 243-384-7. This chemical's molecular formula is C16H28O and molecular weight is 236.39. What's more, its systematic name is 8-Methoxycedrane. This chemical is used as perfume and fixative agent. It exists in flue gas and does not exist in nature.

Physical properties of Methyl cedryl ether are: (1)ACD/LogP: 5.348; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.35; (4)ACD/LogD (pH 7.4): 5.35; (5)ACD/BCF (pH 5.5): 6835.68; (6)ACD/BCF (pH 7.4): 6835.68; (7)ACD/KOC (pH 5.5): 19343.19; (8)ACD/KOC (pH 7.4): 19343.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.496 ; (14)Molar Refractivity: 71.697 cm3; (15)Molar Volume: 245.314 cm3; (16)Polarizability: 28.423×10-24cm3; (17)Surface Tension: 32.45 dyne/cm; (18)Density: 0.964 g/cm3; (19)Flash Point: 110.341 °C; (20)Enthalpy of Vaporization: 48.597 kJ/mol; (21)Boiling Point: 268.305 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

Preparation: this chemical can be prepared by williamson reaction between cedrol and dimethyl sulfate, or with cedrol as raw material, let cedrol react with sodium hydride into sodium alcoholate, and then react with dimethyl sulfate.

You can still convert the following datas into molecular structure:
(1)SMILES: O([C@]2(CC[C@]31[C@@H](CC[C@H]1C)C([C@H]2C3)(C)C)C)C
(2)Std. InChI: InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15+,16+/m1/s1
(3)Std. InChIKey: HRGPYCVTDOECMG-WALBABNVSA-N 

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