3-Methyl-5-acetylisoxazole supplier

Name
1-(3-Methyl-5-Isoxazolyl) Ethanone
EINECS
CAS No. 55086-61-8
Article Data14
CAS DataBase
Density 1.105 g/cm³
Solubility
Melting Point 73-75℃
Formula C₆H₇NO₂
Boiling Point 226.529 °C at 760 mmHg
Molecular Weight 125.127
Flash Point 90.802 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ketone,methyl 3-methyl-5-isoxazolyl (6CI);3-Methyl-5-acetylisoxazole;Methyl3-methyl-5-isoxazolyl ketone;
PSA 43.10000
LogP 1.18560

3-Methyl-5-acetylisoxazole Specification

The Ethanone,1-(3-methyl-5-isoxazolyl)-, with the CAS registry number 55086-61-8, has the systematic name and IUPAC name of 1-(3-methyl-1,2-oxazol-5-yl)ethanone. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₇NO₂.

The characteristics of Ethanone,1-(3-methyl-5-isoxazolyl)- are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19.264; (5)ACD/KOC (pH 7.4): 19.264; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 43.1 Å²; (10)Index of Refraction: 1.468; (11)Molar Refractivity: 31.497 cm³; (12)Molar Volume: 113.257 cm³; (13)Polarizability: 12.486×10^-24cm³; (14)Surface Tension: 36.42 dyne/cm; (15)Density: 1.105 g/cm³; (16)Flash Point: 90.802 °C; (17)Enthalpy of Vaporization: 46.308 kJ/mol; (18)Boiling Point: 226.529 °C at 760 mmHg; (19)Vapour Pressure: 0.081 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(on1)C(=O)C
(2)InChI: InChI=1/C6H7NO2/c1-4-3-6(5(2)8)9-7-4/h3H,1-2H3
(3)InChIKey: MOBMLOWIGFJSCP-UHFFFAOYAG

Product Name

1-(3-Methyl-5-Isoxazolyl) Ethanone

3-Methyl-5-acetylisoxazole Specification

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