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Sobrerol

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Name

Sobrerol

EINECS 207-868-1
CAS No. 498-71-5 Density 1.051g/cm3
PSA 29.46000 LogP 2.12920
Solubility 32g/L(15 oC) Melting Point 130°C
Formula C10H18O2 Boiling Point 270.5°Cat760mmHg
Molecular Weight 170.252 Flash Point 120.9°C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 498-71-5 (SOBREROL) Hazard Symbols N/A
Synonyms

5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol;6,8-Carvomenthenediol;3-Cyclohexene-1-methanol,5-hydroxy-R,R,4- trimethyl-;Pinol hydrate;Soberol;5-(2-hydroxypropan-2-yl)-2-methyl-cyclohex-2-en-1-ol;Sobrerol;

Article Data 34

Sobrerol Specification

The Sobrerol, with the CAS registry number 135661-44-8.It belongs to the product Medicine and biological chemistry.Its EINECS number is 207-868-1. This chemical's molecular formula is C10H18O2 and molecular weight is 170.24. What's more, Its systematic name is (1S,5R)-5-(2-Hydroxy-2-propanyl)-2-methyl-2-cyclohexen-1-ol.

Physical properties about Sobrerol are: (1)ACD/LogP:  1.04; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  1.04; (4)ACD/LogD (pH 7.4):  1.04; (5)ACD/BCF (pH 5.5):  3.64; (6)ACD/BCF (pH 7.4):  3.64; (7)ACD/KOC (pH 5.5):  87.67; (8)ACD/KOC (pH 7.4):  87.67; (9)#H bond acceptors:  2; (10)#H bond donors:  2; (11)#Freely Rotating Bonds:  3; (12)Index of Refraction:  1.513; (13)Molar Refractivity:  48.666 cm3; (14)Molar Volume:  161.964 cm3; (15)Surface Tension:  41.4930000305176 dyne/cm; (16)Density:  1.051 g/cm3; (17)Flash Point:  120.885 °C; (18)Enthalpy of Vaporization:  59.062 kJ/mol; (19)Boiling Point:  270.499 °C at 760 mmHg; (20)Vapour Pressure:  0.00100000004749745 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O[C@@H]1C(=C/C[C@@H](C(O)(C)C)C1)\C;
(2)Std. InChI:InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1;
(3)Std. InChIKey:OMDMTHRBGUBUCO-BDAKNGLRSA-N ;

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