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| CAS No.: | 6627-72-1 |
|---|---|
| Name: | (1S,4R,6R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-6-ol |
| Article Data: | 153 |
| Molecular Structure: | |
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| Formula: | C10H18O |
| Molecular Weight: | 154.252 |
| Synonyms: | endo-borneol;DL-BORNEOL;(1S,4R,6R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-6-ol;rac-isoborneol;1,7,7-TRIMETHYLNORBORNAN-2-OL;(+-)-borneol;endo-2-borneol;BORNEOL,(L); |
| EINECS: | 300-006-4 |
| Density: | 0.992 g/cm3 |
| Melting Point: | 201-210oC |
| Boiling Point: | 212 °C at 760 mmHg |
| Flash Point: | 65.6 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 20.23000 |
| LogP: | 2.19350 |
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Specification
The DL-2-Bornanol, with the CAS registry number 6627-72-1, has the systematic name of 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol. The molecular formula of the chemical is C10H18O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.14; (6)ACD/BCF (pH 7.4): 67.14; (7)ACD/KOC (pH 5.5): 706.93; (8)ACD/KOC (pH 7.4): 706.93; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 45.85 cm3; (15)Molar Volume: 155.3 cm3; (16)Polarizability: 18.17×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 0.992 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 52.14 kJ/mol; (21)Boiling Point: 212 °C at 760 mmHg; (22)Vapour Pressure: 0.0398 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC2CC1CCC2(C)C1(C)C
(2)InChI: InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
(3)InChIKey: DTGKSKDOIYIVQL-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1059mg/kg (1059mg/kg) | Shika Gakuho. Journal of Dentistry. Vol. 75, Pg. 934, 1975. | |
| rabbit | LDLo | oral | 2gm/kg (2000mg/kg) | Reviews of Environmental Contamination and Toxicology. Vol. 113, Pg. 47, 1990. | |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | French Demande Patent Document. Vol. #2448856, |