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79379-03-6

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Basic Information
CAS No.: 79379-03-6
Name: 3,5-DIMETHYL-4-ETHOXYETHYL-1H-PYRAZOLE
Molecular Structure:
Molecular Structure of 79379-03-6 (3,5-DIMETHYL-4-ETHOXYETHYL-1H-PYRAZOLE)
Formula: C9H16N2O
Molecular Weight: 168.239
Synonyms: 3,5-DIMETHYL-4-ETHOXYETHYL-1H-PYRAZOLE;AKOS PAO-1357
Density: 1.015 g/cm3
Boiling Point: 285.8 °C at 760 mmHg
Flash Point: 104.8 °C
Hazard Symbols: IrritantXi
PSA: 37.91000
LogP: 1.60550
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Specification

The 1H-Pyrazole,4-(2-ethoxyethyl)-3,5-dimethyl- is an organic compound with the formula C9H16N2O. The systematic name of this chemical is 4-(2-ethoxyethyl)-3,5-dimethyl-1H-pyrazole. With the CAS registry number 79379-03-6, it is also named as 3,5-Dimethyl-4-ethoxyethyl-1H-pyrazole.

Physical properties about 1H-Pyrazole,4-(2-ethoxyethyl)-3,5-dimethyl- are: (1)ACD/LogP: 1.69 ; (2)ACD/LogD (pH 5.5): 1.64; (3)ACD/LogD (pH 7.4): 1.69; (4)ACD/BCF (pH 5.5): 10.17; (5)ACD/BCF (pH 7.4): 11.36; (6)ACD/KOC (pH 5.5): 177.4; (7)ACD/KOC (pH 7.4): 198.05; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 27.05 Å2; (12)Index of Refraction: 1.502; (13)Molar Refractivity: 48.98 cm3; (14)Molar Volume: 165.7 cm3; (15)Polarizability: 19.42×10-24cm3; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.015 g/cm3; (18)Flash Point: 104.8 °C; (19)Enthalpy of Vaporization: 50.38 kJ/mol; (20)Boiling Point: 285.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00474 mmHg at 25°C.

Preparation: this chemical can be prepared by ethanol and 1,1'-cyclopropane-1,1-diyl-bis-ethanone. This reaction will need reagent hydrazine hydrate. The reaction time is 12 hours at ambient temperature. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CCc1c(nnc1C)C)CC
(2)InChI: InChI=1/C9H16N2O/c1-4-12-6-5-9-7(2)10-11-8(9)3/h4-6H2,1-3H3,(H,10,11)
(3)InChIKey: LVUQNFJYWZRBHM-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H16N2O/c1-4-12-6-5-9-7(2)10-11-8(9)3/h4-6H2,1-3H3,(H,10,11)
(5)Std. InChIKey: LVUQNFJYWZRBHM-UHFFFAOYSA-N