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67874-81-1

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Basic Information
CAS No.: 67874-81-1
Name: CEDROL METHYL ETHER
Article Data: 3
Molecular Structure:
Molecular Structure of 67874-81-1 (CEDROL METHYL ETHER)
Formula: C16H28 O
Molecular Weight: 236.398
Synonyms: 1H-3a,7-Methanoazulene,octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R-(3a,3ab,6a,7b,8aa)]-; Cedramber; Cedryl methyl ether; Methyl cedryl ether
EINECS: 267-510-5
Density: 0.96 g/cm3
Boiling Point: 268.3 °C at 760 mmHg
Flash Point: 110.3 °C
Solubility: 4.3mg/L at 24℃
PSA: 9.23000
LogP: 4.26390
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Chemistry

Molecule structure of Cedrol methyl ether (CAS NO.67874-81-1):

Molecular Weight: 236.39292 g/mol
Molecular Formula: C16H28O 
Density: 0.96 g/cm3 
Boiling Point: 268.3 °C at 760 mmHg 
Flash Point: 110.3 °C
Index of Refraction: 1.496
Molar Refractivity: 71.69 cm3
Molar Volume: 245.3 cm3
Polarizability: 28.42×10-24 cm3
Surface Tension: 32.4 dyne/cm 
Enthalpy of Vaporization: 48.6 kJ/mol
Vapour Pressure: 0.0128 mmHg at 25 °C 
XLogP3-AA: 4.4
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 236.214016
MonoIsotopic Mass: 236.214016
Topological Polar Surface Area: 9.2
Heavy Atom Count: 17
Complexity: 334
Defined Atom StereoCenter Count: 4
Undefined Atom StereoCenter Count: 1 
Canonical SMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC
Isomeric SMILES: C[C@@H]1CC[C@@H]2C13CC[C@@]([C@H](C3)C2(C)C)(C)OC
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
InChIKey: HRGPYCVTDOECMG-FETWPZQLSA-N
Classification Code of Cedrol methyl ether (CAS NO.67874-81-1): Skin / Eye Irritant

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 747, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 747, 1979.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

 Cedrol methyl ether is a skin irritant. When Cedrol methyl ether is heated to decomposition ,it emits acrid smoke and irritating fumes.

Specification

 Cedrol methyl ether (CAS NO.67874-81-1) is also named as Cedramber ; Cedryl methyl ether ; EINECS 267-510-5 ; Methyl cedryl ether ; (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene ; 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)- . Cedrol methyl ether (CAS NO.67874-81-1) is toxic. It will produce Acrid smoke by heat. So the storage environment should be ventilate, low-temperature and dry.