CAS No.6627-72-1,(1S,4R,6R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-6-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6627-72-1
Name:	(1S,4R,6R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-6-ol
Article Data:	153

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)	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,