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7070-15-7

Basic Information
CAS No.: 7070-15-7
Name: ARBANOL
Molecular Structure:
Molecular Structure of 7070-15-7 (ARBANOL)
Formula: C12H22O2
Molecular Weight: 198.305
Synonyms: Ethanol,2-(isobornyloxy)- (7CI,8CI);Ethanol, 2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-,exo-;Arbanol;
EINECS: 230-364-8
Density: 1.01 g/cm3
Boiling Point: 251.3 °C at 760 mmHg
Flash Point: 86.6 °C
Solubility: 577.3mg/L(23.5 oC)
PSA: 29.46000
LogP: 2.21010
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Specification

The Ethanol,2-[[(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy]-, rel-, with CAS registry number 7070-15-7, has the systematic name of 2-{[(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}ethanol. And the chemical formula of this chemical is C12H22O2.

Physical properties of Ethanol,2-[[(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy]-, rel-: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.52; (6)ACD/BCF (pH 7.4): 58.52; (7)ACD/KOC (pH 5.5): 640.7; (8)ACD/KOC (pH 7.4): 640.7; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 56.76 cm3; (15)Molar Volume: 195.1 cm3; (16)Polarizability: 22.5×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 86.6 °C; (20)Enthalpy of Vaporization: 56.76 kJ/mol; (21)Boiling Point: 251.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00326 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
(2)InChI: InChI=1/C12H22O2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10+,12-/m1/s1
(3)InChIKey: IWWCSDGEIDYEJV-JFGNBEQYBQ
(4)Std. InChI: InChI=1S/C12H22O2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10+,12-/m1/s1
(5)Std. InChIKey: IWWCSDGEIDYEJV-JFGNBEQYSA-N