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D-alpha,beta-Cyclohexylideneglycerol

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Name

D-alpha,beta-Cyclohexylideneglycerol

EINECS N/A
CAS No. 95335-91-4 Density 1.13 g/cm3
PSA 38.69000 LogP 1.05450
Solubility N/A Melting Point N/A
Formula C9H16O3 Boiling Point 248.3 °C at 760 mmHg
Molecular Weight 172.224 Flash Point 138.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 95335-91-4 (D-ALPHA BETA-CYCLOHEXYLIDENE-GLYCEROL) Hazard Symbols N/A
Synonyms

(2S)-1,4-Dioxaspiro[4.5]decane-2-methanol;(S)-1,2-O-Cyclohexylideneglycerine;2,3-O-Cyclohexylidene-D-glycerol;(+)-1,4-Dioxaspiro[4.5]decane-2-methanol;(+)-(S)-1,4-Dioxaspiro[4.5]decane-2-methanol;1,4-Dioxaspiro[4.5]decane-2-methanol,(S)-;

Article Data 3

D-alpha,beta-Cyclohexylideneglycerol Specification

The D-alpha,beta-Cyclohexylideneglycerol is an organic compound with the formula C9H16O3. The systematic name of this chemical is 1,4-dioxaspiro[4.5]dec-2-ylmethanol. With the CAS registry number 95335-91-4, it is also named as 1,4-Dioxaspiro[4.5]decane-2-methanol.

Physical properties about D-alpha,beta-Cyclohexylideneglycerol are: (1)ACD/LogP: 1.11; (2)ACD/LogD (pH 5.5): 1.11; (3)ACD/LogD (pH 7.4): 1.11; (4)ACD/BCF (pH 5.5): 4.08; (5)ACD/BCF (pH 7.4): 4.08; (6)ACD/KOC (pH 5.5): 95.21; (7)ACD/KOC (pH 7.4): 95.21; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 27.69 Å2; (12)Index of Refraction: 1.502; (13)Molar Refractivity: 44.63 cm3; (14)Molar Volume: 151.2 cm3; (15)Polarizability: 17.69×10-24cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 138.3 °C; (19)Enthalpy of Vaporization: 56.4 kJ/mol; (20)Boiling Point: 248.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00396 mmHg at 25°C.

Preparation: this chemical can be prepared by cyclohexanone and propane-1,2,3-triol. This reaction will need reagent p-toluenesulfonic acid and solvent toluene. The reaction time is 2 hours by heating. The yield is about 69%.

You can still convert the following datas into molecular structure:
(1)SMILES: O1CC(OC12CCCCC2)CO
(2)InChI: InChI=1/C9H16O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8,10H,1-7H2
(3)InChIKey: XUGYZVQSZWPABZ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H16O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8,10H,1-7H2
(5)Std. InChIKey: XUGYZVQSZWPABZ-UHFFFAOYSA-N

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