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1,4-Dioxaspiro[4.5]decane-2-methanol

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Name

1,4-Dioxaspiro[4.5]decane-2-methanol

EINECS 604-604-1
CAS No. 4167-35-5 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 4167-35-5 (1,4-dioxaspiro[4.5]dec-2-ylmethanol) Hazard Symbols N/A
Synonyms

Cyclohexylidene glycerol;

Article Data 1

1,4-Dioxaspiro[4.5]decane-2-methanol Specification

The 1, 4-Dioxaspiro[4.5]decane-2-methanol, with the CAS registry number 4167-35-5, is also known as 1, 4-Dioxaspiro[4.5]dec-2-ylmethanol. This chemical's molecular formula is C9H16O3 and molecular weight is 172.22. What's more, its IUPAC name is 1, 4-Dioxaspiro[4.5]decan-3-ylmethanol.

Physical properties about 1, 4-Dioxaspiro[4.5]decane-2-methanol are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.08; (6)ACD/BCF (pH 7.4): 4.08; (7)ACD/KOC (pH 5.5): 95.21; (8)ACD/KOC (pH 7.4): 95.21; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 44.63 cm3; (15)Molar Volume: 151.2 cm3; (16)Polarizability: 17.69×10-24 cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 138.3 °C; (20)Enthalpy of Vaporization: 56.4 kJ/mol; (21)Boiling Point: 248.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00396 mmHg at 25 °C.

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

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1204mg/kg (1204mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Archives Internationales de Pharmacodynamie et de Therapie. Vol. 85, Pg. 474, 1951.

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