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6921-35-3

Basic Information
CAS No.: 6921-35-3
Name: 3,3-DIMETHYLOXETANE
Article Data: 6
Molecular Structure:
Molecular Structure of 6921-35-3 (3,3-DIMETHYLOXETANE)
Formula: C5H10O
Molecular Weight: 86.1338
Synonyms: Propane,1,3-epoxy-2,2-dimethyl- (8CI);3,3-Dimethyloxacyclobutane;3,3-Dimethyloxetane;3,3-Dimethyltrimethylene oxide;3,3-dimethyloxetane;
Density: 0.857 g/cm3
Boiling Point: 67.9 °C at 760 mmHg
Flash Point: 15 °F
Hazard Symbols: IrritantXi; FlammableF
Risk Codes: 11-20/21/22
Safety: 16-36/37/39-45
Transport Information: UN 1993 3/PG 2
PSA: 9.23000
LogP: 1.04280
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Toxicity Data With Reference

1.    

ipr-mus LDLo:2000 mg/kg

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

Safety Profile

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

Specification

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%.

Oxetane, 3,3-dimethyl- can react with chloro-trimethyl-silane to produce [2,2-dimethyl-3-(trimethylsiloxy)propyl]trimethylsilane

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.