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6245-99-4

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Basic Information
CAS No.: 6245-99-4
Name: 1,3-Epoxy-3-methylbutane
Article Data: 11
Molecular Structure:
Molecular Structure of 6245-99-4 (1,3-Epoxy-3-methylbutane)
Formula: C5H10O
Molecular Weight: 86.1338
Synonyms: 1,3-Epoxy-3-methylbutane;2,2-Dimethyloxetane
Density: 0.857 g/cm3
Boiling Point: 67.9 °C at 760 mmHg
PSA: 9.23000
LogP: 1.18530
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Specification

The CAS registry number of 2,2-Dimethyloxetane is 6245-99-4. This chemical is also known as Butane, 1,3-epoxy-3-methyl- and Oxetane, 2,2-dimethyl. Its molecular formula is C5H10O and molecular weight is 86.1323. Its systematic name and IUPAC name are the same which is called 2,2-dimethyloxetane. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties of 2,2-Dimethyloxetane are: (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)Index of Refraction: 1.407; (13)Molar Refractivity: 24.76 cm3; (14)Molar Volume: 100.4 cm3; (15)Surface Tension: 26.4 dyne/cm; (16)Density: 0.857 g/cm3; (17)Enthalpy of Vaporization: 29.69 kJ/mol; (18)Boiling Point: 67.9 °C at 760 mmHg; (19)Vapour Pressure: 155 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1C(C)(C)CC1
(2)InChI: InChI=1/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3
(3)InChIKey: XHYFCIYCSYEDCP-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 2500mg/kg (2500mg/kg) BEHAVIORAL: GENERAL ANESTHETIC Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 355, 1959.
Link to PubMed