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| CAS No.: | 515-69-5 |
|---|---|
| Name: | alpha-Bisabolol |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C15H26O |
| Molecular Weight: | 222.371 |
| Synonyms: | 3-Cyclohexene-1-methanol, a,4-dimethyl-a-(4-methyl-3-pentenyl)-, (aR,1R)-rel- (9CI);5-Hepten-2-ol,6-methyl-2-(4-methyl-3-cyclohexen-1-yl)- (6CI,7CI,8CI);Bisabolol;Camilol;Dragosantol;Dragosantol 100;Hydagen B;dl-a-Bisabolol;a-Bisabolol;alpha-Bisabolol; |
| EINECS: | 208-205-9 |
| Density: | 0.93 g/mL at 20 °C(lit.) |
| Melting Point: | 25°C |
| Boiling Point: | 154-156°C |
| Flash Point: | 135°C |
| Solubility: | Soluble in alcohol, natural, mineral and synthetic oils. Insoluble in water. |
| Appearance: | Colorless or festucine mucous liquid |
| Risk Codes: | 33 |
| PSA: | 20.23000 |
| LogP: | 4.23020 |
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Consensus Reports
Specification
The alpha-Bisabolol, with the CAS registry number 515-69-5,is also known as 6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol. It belongs to the product categories of Biochemistry;Terpenes;Terpenes (Others). Its EINECS number is 208-205-9. This chemical's molecular formula is C15H26O and molecular weight is 222.37. What's more,Its systematic name is alpha-Bisabolol.It is a colourless to faintly yellow viscous liquid which is stable,combustible and incompatible with strong oxidizing agents.And it is danger of cumulative effects.alpha-Bisabolol is mainly used in various fragrances because it has a weak sweet floral aroma. Bisabolol(515-69-5) is also used in cosmetics because it has perceived skin healing properties.
Physical properties about alpha-Bisabolol are:
(1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.07; (4)ACD/LogD (pH 7.4): 5.07; (5)ACD/BCF (pH 5.5): 4202.13; (6)ACD/BCF (pH 7.4): 4202.13; (7)ACD/KOC (pH 5.5): 13654.41; (8)ACD/KOC (pH 7.4): 13654.41; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 70.14 cm3; (14)Molar Volume: 240.926 cm3; (15)Polarizability: 27.806 10-24cm3 ; (16)Surface Tension: 33.6629981994629 dyne/cm; (17)Density: 0.923 g/cm3; (18)Flash Point: 113.197 °C; (19)Enthalpy of Vaporization: 64.421 kJ/mol; (20)Boiling Point: 314.477 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O[C@](C)(CC\C=C(/C)C)[C@H]1C/C=C(/C)CC1;
(2)Std. InChI:InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1;
(3)Std. InChIKey:RGZSQWQPBWRIAQ-LSDHHAIUSA-N.
The toxicity data of alpha-Bisabolol are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 633mg/kg (633mg/kg) | BEHAVIORAL: TREMOR SKIN AND APPENDAGES (SKIN): HAIR: OTHER LUNGS, THORAX, OR RESPIRATION: DYSPNEA | International Journal of Toxicology. Vol. 18(Suppl, |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | International Journal of Toxicology. Vol. 18(Suppl, |