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515-69-5

Basic Information
CAS No.: 515-69-5
Name: 3-Cyclohexene-1-methanol,a,4-dimethyl-a-(4-methyl-3-penten-1-yl)-, (aR,1R)-rel-
Molecular Structure:
Molecular Structure of 515-69-5 (3-Cyclohexene-1-methanol,a,4-dimethyl-a-(4-methyl-3-penten-1-yl)-, (aR,1R)-rel-)
Formula: C15H26O
Molecular Weight: 222.37
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
Hazard Symbols:
Risk Codes: 33
Safety:
Transport Information:
PSA: 20.23000
LogP: 4.23020
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Reported in EPA TSCA Inventory.

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,