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Cas Database |
| Name |
1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- |
EINECS | 231-479-6 |
| CAS No. | 7580-12-3 | Density | 0.916 g/cm3 |
| PSA | 27.69000 | LogP | 2.99610 |
| Solubility | N/A | Melting Point |
64℃ |
| Formula | C12H24O3 | Boiling Point | 244.9 °C at 760 mmHg |
| Molecular Weight | 216.321 | Flash Point | 80 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
s-Trioxane,2,4,6-triisopropyl- (7CI,8CI);2,4,6-Triisopropyl-1,3,5-trioxane;2,4,6-Triisopropyltrioxane;2,4,6-Tris(1-methylethyl)-1,3,5-trioxane;NSC67871;Sunsubly;Sunsubly B;Triisopropyl-s-trioxane;2,4,6-Triisopropyl-s-trioxane;Paraisobutyraldehyde; |
Article Data | 27 |
1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- Synthetic route
| Conditions | Yield |
|---|---|
| With beryllium iodide In chloroform-d1 at 20℃; Schlenk technique; Glovebox; Inert atmosphere; Sealed tube; | 100% |
| With dodecatungstosilic acid for 1h; Ambient temperature; | 99.9% |
| With N,N,N',N'',N''-pentamethyl-N,N''-bis(3-sulfopropyl)diethylenetriaminium tris(trifluoromethanesulfonate) In neat (no solvent) at 20℃; for 1.5h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Green chemistry; | 97.6% |
| Conditions | Yield |
|---|---|
| With [P(2-pyridyl)3W(CO)(NO)2](2+)(BF4(1-))2 at 20℃; for 24h; | 86% |
- 2290-65-5
trimethylsilyl isothiocyanate
- 78-84-2
isobutyraldehyde
A
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
| Conditions | Yield |
|---|---|
| zinc(II) chloride at 90℃; for 0.5h; Product distribution; effect of temperature on product distribution; | A 36% B 22% |
- 78-84-2
isobutyraldehyde
A
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
B
- 918-79-6
3-hydroxy-2,2,4-trimethyl-pentanal
| Conditions | Yield |
|---|---|
| bentonitic earth Irradiation; | A 21% B 12% |
- 78-84-2
isobutyraldehyde
A
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
B
- 75851-75-1, 85924-66-9, 66248-77-9
E-5-Hydroxy-6-methyl-hepten-2
| Conditions | Yield |
|---|---|
| Yield given. Further byproducts given. Yields of byproduct given; |
- 78-84-2
isobutyraldehyde
A
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
B
- 75851-75-1, 85924-66-9, 66248-77-9
E-5-Hydroxy-6-methyl-hepten-2
| Conditions | Yield |
|---|---|
| With n-butyl(crotyl)tin dichloride Yield given. Further byproducts given. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| With tin(ll) chloride for 1.5h; Ambient temperature; | 70% |
| Conditions | Yield |
|---|---|
| at 130℃; im Rohr; |
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
- 7726-95-6
bromine
A
- 13206-46-7
2-bromo-2-methylpropanal
B
- 98561-16-1
2-bromo-1,1-diethoxy-2-methyl-propane
| Conditions | Yield |
|---|---|
| nachfolgend Einw. von Alkohol; |
- 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane
- 7726-95-6
bromine
A
- 6304-38-7
bis-(1,2-dibromo-2-methyl-propyl) ether
B
- 13206-46-7
2-bromo-2-methylpropanal
C
- 98561-16-1
2-bromo-1,1-diethoxy-2-methyl-propane
| Conditions | Yield |
|---|---|
| at 30℃; |
1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- Specification
The 1,3,5-Trioxane,2,4,6-tris(1-methylethyl)-, with the CAS registry number 7580-12-3, is also known as 2,4,6-Triisopropyl-s-trioxane. Its EINECS number is 231-479-6. This chemical's molecular formula is C12H24O3 and molecular weight is 216.32. What's more, its systematic name is 2,4,6-Tri(propan-2-yl)-1,3,5-trioxane.
Physical properties of 1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 266.5; (6)ACD/BCF (pH 7.4): 266.5; (7)ACD/KOC (pH 5.5): 1896.37; (8)ACD/KOC (pH 7.4): 1896.37; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 60.24 cm3; (15)Molar Volume: 235.9 cm3; (16)Polarizability: 23.88×10-24cm3; (17)Surface Tension: 25.4 dyne/cm; (18)Density: 0.916 g/cm3; (19)Flash Point: 80 °C; (20)Enthalpy of Vaporization: 46.24 kJ/mol; (21)Boiling Point: 244.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0463 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C1OC(OC(O1)C(C)C)C(C)C
(2)InChI: InChI=1S/C12H24O3/c1-7(2)10-13-11(8(3)4)15-12(14-10)9(5)6/h7-12H,1-6H3
(3)InChIKey: XYIANCZIPATGDH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | oral | 10gm/kg (10000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 391, 1977. | |
| rat | LD | oral | > 10gm/kg (10000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 391, 1977. |
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