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2167-39-7

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Basic Information
CAS No.: 2167-39-7
Name: 1,3-Epoxybutane
Article Data: 7
Molecular Structure:
Molecular Structure of 2167-39-7 (1,3-Epoxybutane)
Formula: C4H8O
Molecular Weight: 72.1069
Synonyms: Oxetane, 2-methyl-;
Density: 0.879 g/cm3
Melting Point: 60 °C
Boiling Point: 59 °C at 760 mmHg
PSA: 9.23000
LogP: 0.79520
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Specification

The 2-Methyloxetan, with the CAS registry number of 2167-39-7, is also known as Oxetane, 2-methyl-. Its molecular formula is C4H8O and molecular weight is 72.105720. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the 2-Methyloxetan are: (1)ACD/LogP: 0.26; (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): 32.77; (8)ACD/KOC (pH 7.4): 32.77; (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: 1.406; (14)Molar Refractivity: 20.14 cm3; (15)Molar Volume: 82 cm3; (16)Surface Tension: 25.3 dyne/cm; (17)Density: 0.879 g/cm3; (18)Enthalpy of Vaporization: 28.91 kJ/mol; (19)Boiling Point: 59 °C at 760 mmHg; (20)Vapour Pressure: 217 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O1C(C)CC1
(2) InChI: InChI=1/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3
(3) InChIKey: FZIIBDOXPQOKBP-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1500mg/kg (1500mg/kg) BEHAVIORAL: GENERAL ANESTHETIC Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 355, 1959.
Link to PubMed