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| CAS No.: | 67874-81-1 |
|---|---|
| Name: | CEDROL METHYL ETHER |
| Molecular Structure: | |
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| 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):
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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.