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Isopentyl ether

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Name

Isopentyl ether

EINECS 208-857-4
CAS No. 544-01-4 Density 0.778 g/cm3
PSA 9.23000 LogP 3.09520
Solubility insoluble in water Melting Point -75ºC
Formula C10H22O Boiling Point 173.4 °C at 760 mmHg
Molecular Weight 158.284 Flash Point 43.1 °C
Transport Information UN 3271 Appearance clear colourless liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 544-01-4 (Isopentyl ether) Hazard Symbols R10:;
Synonyms

Isopentyl ether(6CI,7CI,8CI);Di-3-methylbutyl ether;Diisoamyl ether;Diisopentyl ether;Isoamyl ether;Isoamyl oxide;NSC 9281;

Article Data 40

Isopentyl ether Specification

This chemical is called Isopentyl ether, and it can also be named as Bis(3-methylbutyl) ether. With the molecular formula of C10H22O, its molecular weight is 158.28. The CAS registry number of this chemical is 544-01-4, and it is clear colourless liquid. In addition, this chemical is insoluble in water, soluble in ethanol, ether, chloroform and other organic solvents. However, this chemical is flammable, please keep it away from sources of ignition.

Other characteristics of the Isopentyl ether can be summarised as followings: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 456.15; (6)ACD/BCF (pH 7.4): 456.15; (7)ACD/KOC (pH 5.5): 2786.07; (8)ACD/KOC (pH 7.4): 2786.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 50.04 cm3; (15)Molar Volume: 200.7 cm3; (16)Polarizability: 19.83×10-24cm3; (17)Surface Tension: 24 dyne/cm; (18)Density: 0.788 g/cm3; (19)Flash Point: 43.1 °C; (20)Enthalpy of Vaporization: 39.29 kJ/mol; (21)Boiling Point: 173.4 °C at 760 mmHg; (22)Vapour Pressure: 1.7 mmHg at 25°C.

Uses of this chemical: The 1,1,1,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,4,4,4-octafluoro-3-trifluoromethyl-butoxy)-2-trifluoromethyl-butane could be obtained by the reactant of Isopentyl ether. This reaction needs the reagent of F2, and the solvent of gaseous matrix. The yield is 41 %. In addition, this reaction should be taken for 24 hours at the temperature of -78 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O(CCC(C)C)CCC(C)C
2.InChI: InChI=1/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
3.InChIKey: AQZGPSLYZOOYQP-UHFFFAOYAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 10gm/kg (10000mg/kg)   Toksikologicheskii Vestnik. Vol. (6), Pg. 38, 1995.

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