3,3-DIMETHYLOXETANE

1.

ipr-mus LDLo:2000 mg/kg

JMPCAS    Journal of Medicinal and Pharmaceutical Chemistry. 1 (1959),355.

Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and fumes.

The Oxetane, 3,3-dimethyl-, with the CAS registry number 6921-35-3, has the systematic name of 3,3-dimethyloxetane. It belongs to the following product categories: Pharmacetical; Ethers; Organic Building Blocks; Oxygen Compounds. And the molecular formula of this chemical is C₅H₁₀O.

The physical properties of Oxetane, 3,3-dimethyl- are as followings: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.37; (6)ACD/BCF (pH 7.4): 2.37; (7)ACD/KOC (pH 5.5): 64.53; (8)ACD/KOC (pH 7.4): 64.53; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.407; (14)Molar Refractivity: 24.76 cm³; (15)Molar Volume: 100.4 cm³; (16)Polarizability: 9.81×10^-24cm³; (17)Surface Tension: 26.4 dyne/cm; (18)Density: 0.857 g/cm³; (19)Enthalpy of Vaporization: 29.69 kJ/mol; (20)Boiling Point: 67.9 °C at 760 mmHg; (21)Vapour Pressure: 155 mmHg at 25°C.

Uses of Oxetane, 3,3-dimethyl-: It can react with chloro-trimethyl-silane to produce [2,2-dimethyl-3-(trimethylsiloxy)propyl]trimethylsilane. This reaction will need reagent Na, and the solvent toluene. The reaction time is 3 hours with heating, and the yield is about 48%.

You should be cautious while dealing with this chemical. It is a kind of flammable chemical, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, gloves and eye/face protection, and in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O1CC(C)(C)C1
(2)InChI: InChI=1/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3
(3)InChIKey: RVGLUKRYMXEQAH-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	2gm/kg (2000mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC	Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 355, 1959.