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| CAS No.: | 541-91-3 |
|---|---|
| Name: | Muscone |
| Molecular Structure: | |
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| Formula: | C16H30O |
| Molecular Weight: | 238.41 |
| Synonyms: | Muscone(6CI);Moschus ketone;Muskone;dl-Muscone; |
| EINECS: | 208-795-8 |
| Density: | 0.843 g/cm3 |
| Melting Point: | 33oC |
| Boiling Point: | 329.5 °C at 760 mmHg |
| Flash Point: | 145.3 °C |
| Solubility: | 430μg/L at 20℃ |
| Appearance: | white to yellowish semi-solid |
| PSA: | 17.07000 |
| LogP: | 5.27650 |
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Specification
The systematic name of this chemical is 3-Methylcyclopentadecanone. With the CAS registry number 541-91-3 and EINECS registry number 208-795-8, it is also named as muscone. In addition, the molecular formula is C16H30O and the molecular weight is 238.41. It can be used as a fixative agent.
Physical properties about this chemical are: (1)ACD/LogP: 6.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.33; (4)ACD/LogD (pH 7.4): 6.33; (5)ACD/BCF (pH 5.5): 38273.45; (6)ACD/BCF (pH 7.4): 38273.45; (7)ACD/KOC (pH 5.5): 66377.59; (8)ACD/KOC (pH 7.4): 66377.59; (9)#H bond acceptors: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.436; (12)Molar Refractivity: 74.01 cm3; (13)Molar Volume: 282.5 cm3; (14)Polarizability: 29.34 ×10-24cm3; (15)Surface Tension: 27 dyne/cm; (16)Density: 0.843 g/cm3; (17)Flash Point: 145.3 °C; (18)Enthalpy of Vaporization: 57.2 kJ/mol; (19)Boiling Point: 329.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000176 mmHg at 25°C.
Preparation of 3-Methylcyclopentadecanone: it can be prepared by dodeca-1,5,9-triene. You should know that the dodeca-1,5,9-triene can be obtained from butadiene. Then dodeca-1,5,9-triene can go through hydrogenation and oxidation reaction to give cyclododecone. And the cyclododecone can go through a series of steps to give the desired product.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC(CCCCCCCCCCCC1)C
(2)Std.InChI: InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3
(3)Std.InChIKey: ALHUZKCOMYUFRB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 270mg/kg (270mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 12, Pg. 236, 1981. |
| mouse | LD50 | intravenous | 152mg/kg (152mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 12, Pg. 236, 1981. | |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 749, 1982. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 749, 1982. |