1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- supplier

Name
2,4,6-TRIPROPAN-2-YL-1,3,5-TRIOXANE
EINECS 231-479-6
CAS No. 7580-12-3
Article Data27
CAS DataBase
Density 0.916 g/cm³
Solubility
Melting Point 64℃
Formula C₁₂H₂₄O₃
Boiling Point 244.9 °C at 760 mmHg
Molecular Weight 216.321
Flash Point 80 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 27.69000
LogP 2.99610

Synthetic route

: 78-84-2
isobutyraldehyde

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

Conditions

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%

: 630-19-3
pivalaldehyde

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

Conditions

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

B: bis(1-isothiocyanato-2-methylpropyl) ether

Conditions

Conditions	Yield
zinc(II) chloride at 90℃; for 0.5h; Product distribution; effect of temperature on product distribution;	A 36% B 22%

...Expand

: 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

Conditions	Yield
bentonitic earth Irradiation;	A 21% B 12%

: 78-84-2
isobutyraldehyde

: n-butyl(crotyl)tin dichloride

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

: (2S,6R)-4-Chloro-2,6-diisopropyl-3-methyl-tetrahydro-pyran

: (2S,6S)-4-Chloro-2,6-diisopropyl-3-methyl-tetrahydro-pyran

Conditions

Conditions	Yield
Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 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

: (2S,6R)-4-Chloro-2,6-diisopropyl-3-methyl-tetrahydro-pyran

: (2S,6S)-4-Chloro-2,6-diisopropyl-3-methyl-tetrahydro-pyran

Conditions

Conditions	Yield
With n-butyl(crotyl)tin dichloride Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 2290-65-5
trimethylsilyl isothiocyanate

: bis(1-isothiocyanato-2-methylpropyl) ether

Conditions

Conditions	Yield
With tin(ll) chloride for 1.5h; Ambient temperature;	70%

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

potassium permanganate: potassium permanganate

: 594-61-6
2-methyllactic acid

Conditions

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

C monobromo-paraisobutyraldehyde: monobromo-paraisobutyraldehyde

Conditions

Conditions	Yield
nachfolgend Einw. von Alkohol;

...Expand

: 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

D monobromo-paraisobutyraldehyde: monobromo-paraisobutyraldehyde

Conditions

Conditions	Yield
at 30℃;

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

monomer isobutyraldehyde: monomer isobutyraldehyde

Conditions

Conditions	Yield
at 150℃; im Rohr;

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 7664-93-9
sulfuric acid

monomer isobutyraldehyde: monomer isobutyraldehyde

: 75-15-0
carbon disulfide

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 7726-95-6
bromine

trimer(ic) α-bromo-isobutyraldehyde: trimer(ic) α-bromo-isobutyraldehyde

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

Reaxys ID: 11649497: Reaxys ID: 11649497

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

Reaxys ID: 11649498: Reaxys ID: 11649498

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

poly(ethylene-co-vinyl acetate): poly(ethylene-co-vinyl acetate)

EVA; SB-5; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane: EVA; SB-5; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane

Conditions

Conditions	Yield
With SB-5

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

Reaxys ID: 15740905: Reaxys ID: 15740905

EMMA; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; WD203-1: EMMA; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; WD203-1

Conditions

Conditions	Yield
With WD203-1

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

linear low density polyethylene: linear low density polyethylene

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

Reaxys ID: 11364417: Reaxys ID: 11364417

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

linear low density polyethylene: linear low density polyethylene

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

Reaxys ID: 11364468: Reaxys ID: 11364468

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

low density polyethylene: low density polyethylene

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

low density polyethylene; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; UB-1: low density polyethylene; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; UB-1

Conditions

Conditions	Yield
With UB-1

...Expand

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

low density polyethylene: low density polyethylene

: 2,3,5,6-tetrafluoro-4-methylbenzyl (1R)-trans-3-(1-propenyl)-2,2-dimethylcyclopropanecarboxylate

polyethylene; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; V-1: polyethylene; 2,3,5,6-tetrafluoro-4-methylbenzyl-(1R)-trans-3-(1-propenyl(Z/E=8/1))-2,2-dimethylcyclopropanecarboxylate; 2,4,6-triisopropyl-1,3,5-trioxane; V-1

Conditions

Conditions	Yield
With V-1

...Expand

: 67-56-1
methanol

: 7580-12-3
2,4,6-triisopropyl-1,3,5-trioxane

A: 1221590-31-3
(R)-1-methoxy-2,2,4-trimethyl-pentan-3-ol

B: 1221590-22-2
(S)-1-methoxy-2,2,4-trimethyl-pentan-3-ol

Conditions

Conditions	Yield
With lithium perchlorate; (-)-menthol trimethylsilyl ether; trifluoroacetic acid at 20℃; for 2h; optical yield given as %ee; enantioselective reaction;

...Expand

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.

Product Name

2,4,6-TRIPROPAN-2-YL-1,3,5-TRIOXANE

Synthetic route

1,3,5-Trioxane,2,4,6-tris(1-methylethyl)- Specification

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