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| CAS No.: | 544-01-4 |
|---|---|
| Name: | Isopentyl ether |
| Molecular Structure: | |
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| Formula: | C10H22O |
| Molecular Weight: | 158.284 |
| Synonyms: | Isopentyl ether(6CI,7CI,8CI);Di-3-methylbutyl ether;Diisoamyl ether;Diisopentyl ether;Isoamyl ether;Isoamyl oxide;NSC 9281; |
| EINECS: | 208-857-4 |
| Density: | 0.778 g/cm3 |
| Melting Point: | -75ºC |
| Boiling Point: | 173.4 °C at 760 mmHg |
| Flash Point: | 43.1 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless liquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3271 |
| PSA: | 9.23000 |
| LogP: | 3.09520 |
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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.
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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. |