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Name |
tert-Butyl isopropyl ether |
EINECS | 241-373-1 |
CAS No. | 17348-59-3 | Density | 0.77g/cm3 |
PSA | 9.23000 | LogP | 2.20990 |
Solubility | 0.5g/L(25 oC) | Melting Point |
-95.35°C |
Formula | C7H16O | Boiling Point | 87.6°C at 760mmHg |
Molecular Weight | 116.203 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Ether,tert-butyl isopropyl (6CI,7CI,8CI);2-Isopropoxy-2-methylpropane;Isopropyltert-butyl ether;tert-Butyl isopropyl ether;2-isopropoxy-2-methyl-propane; |
Article Data | 22 |
The tert-Butyl isopropyl ether, with CAS registry number of 17348-59-3, has the systematic name of tert-butyl propan-2-yl ether. And its IUPAC name is 2-methyl-2-propan-2-yloxypropane. Besides this, it is also named propane, 2-methyl-2-(1-methylethoxy)-.
Physical properties about this chemical are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.39; (6)ACD/BCF (pH 7.4): 20.39; (7)ACD/KOC (pH 5.5): 301.23; (8)ACD/KOC (pH 7.4): 301.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.394; (14)Molar Refractivity: 36.14 cm3; (15)Molar Volume: 150.8 cm3; (16)Polarizability: 14.33×10-24cm3; (17)Surface Tension: 20.9 dyne/cm; (18)Enthalpy of Vaporization: 31.42 kJ/mol; (19)Vapour Pressure: 71.2 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(C(C)(C)C)C(C)C
(2)InChI: InChI=1/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3
(3)InChIKey: HNFSPSWQNZVCTB-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3
(5)Std. InChIKey: HNFSPSWQNZVCTB-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LC | inhalation | > 11gm/m3/4H (11000mg/m3) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 200, 1992. | |
rat | LD | oral | > 2gm/kg (2000mg/kg) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 200, 1992. |