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Name |
2,6-Dioxaspiro[3.3]heptane |
EINECS | N/A |
CAS No. | 174-79-8 | Density | 1.15 g/cm3 |
PSA | 18.46000 | LogP | 0.03320 |
Solubility | N/A | Melting Point |
N/A |
Formula | C5H8O2 | Boiling Point | 108.3 °C at 760 mmHg |
Molecular Weight | 100.117 | Flash Point | 19.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,6-dioxaspiro[3.3]heptane |
Article Data | 7 |
The 2,6-Dioxaspiro[3.3]heptane, with the CAS registry number 174-79-8, has the systematic name and IUPAC name of 2,6-dioxaspiro[3.3]heptane. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H8O2.
The characteristics of 2,6-Dioxaspiro[3.3]heptane are as followings: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.43; (8)ACD/KOC (pH 7.4): 17.43; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 24.59 cm3; (15)Molar Volume: 86.5 cm3; (16)Polarizability: 9.75×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 19.6 °C; (20)Enthalpy of Vaporization: 33.27 kJ/mol; (21)Boiling Point: 108.3 °C at 760 mmHg; (22)Vapour Pressure: 30.5 mmHg at 25°C.
Uses of 2,6-Dioxaspiro[3.3]heptane: It can react with tert-butyl hydroperoxide to produce 3-tert.-Butylperoxymethyl-3-hydroxymethyl-oxetan and 2,2-bis-tert-butylperoxymethyl-propane-1,3-diol. This reaction will need reagent Al2O3, and the menstruum various solvent(s). The reaction time is 240 hours, and the yield is about 5%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1CC2(C1)COC2
(2)InChI: InChI=1/C5H8O2/c1-5(2-6-1)3-7-4-5/h1-4H2
(3)InChIKey: XQLZHIBLSSHZAL-UHFFFAOYAY
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Farmakologiya i Toksikologiya Vol. 5, Pg. 157, 1970. |