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CAS No.: | 123-63-7 |
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Name: | Paracetaldehyde |
Article Data: | 66 |
Cas Database | |
Molecular Structure: | |
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Formula: | C6H12O3 |
Molecular Weight: | 132.159 |
Synonyms: | 1,3,5-trioxane, 2,4,6-trimethyl-;Acetaldehyde, trimer;1,3,5-Trioxane,2,4,6-trimethyl-;Tiracetaldehyde;Paral (TN);Acetaldehyde trimer;Elaldehyde;2,4,6-Trimethyl-1,3, 5-trioxacyclohexane;2,4,6-Trimethyl-s-trioxane;s-Trimethyltrioxymethylene;Triacetaldehyde;PCHO;Paral;s-Trioxane, 2,4,6-trimethyl-;1,3,5-Trimethyl-2,4,6-trioxane;2,4,6-Trimethyl-1,3,5-trioxane; |
EINECS: | 204-639-8 |
Density: | 0.946 g/cm3 |
Melting Point: | 12 °C |
Boiling Point: | 124 °C at 760 mmHg |
Flash Point: | 39.2 °C |
Solubility: | 0.994 g/mL at 20 °C(lit.) in water |
Appearance: | Colourless to yellowish clear liquid |
Hazard Symbols: |
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Risk Codes: | 11 |
Safety: | 9-16-29-33 |
Transport Information: | UN 1993 3/PG 2 |
PSA: | 27.69000 |
LogP: | 1.08780 |
Conditions | Yield |
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With [P(2-pyridyl)3W(CO)(NO)2](2+)(BF4(1-))2 at 20℃; for 24h; | 96% |
With indium(III) chloride at 20℃; for 0.0666667h; | 78% |
chloro-trimethyl-silane at 20℃; | 70% |
Conditions | Yield |
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at 350℃; for 0.0666667h; Mechanism; Product distribution; other temperature, other time; | A 26.1% B 19.5% |
at 530 - 550℃; Product distribution; |
Conditions | Yield |
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Uebergang des erhaltenen Acetaldehyds; |
ethyl hypochlorite
ethanol
A
diethyl acetal
B
acetaldehyde
C
paracetaldehyde
Conditions | Yield |
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With ethanol |
The Paraldehyde, with the CAS registry number 123-63-7 and EINECS registry number 204-639-8, has the systematic name of 2,4,6-trimethyl-1,3,5-trioxane. It is a kind of colourless to yellowish clear liquid with a pleasant odor, and belongs to the following product categories: Intermediates; Organics; Aldehyde; Organoborons; Pyridine; Organohalides; Quinoline; Benzothiophene. The molecular formula of the chemical is C6H12O3. What's more, it should be stored at 2-8°C.
The Paraldehyde is the cyclic trimer of acetaldehyde molecules,and it is used in resin manufacture, as a preservative, and in other processes as a solvent. It is also used in the generation of aldehyde fuchsin.
The physical properties of Paraldehyde are as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 27.69 Å2; (9)Index of Refraction: 1.385; (10)Molar Refractivity: 32.77 cm3; (11)Molar Volume: 139.5 cm3; (12)Polarizability: 12.99×10-24cm3; (13)Surface Tension: 24.9 dyne/cm; (14)Density: 0.946 g/cm3; (15)Flash Point: 39.2 °C; (16)Enthalpy of Vaporization: 34.7 kJ/mol; (17)Boiling Point: 124 °C at 760 mmHg; (18)Vapour Pressure: 15.7 mmHg at 25°C.
Preparation and uses: This chemical can be prepared by acetaldehyde. The reaction will need catalyst inorganic acid. And it is a kind of polyreaction. And it is always used in the agricultural chemical.
You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical. Therefore, you had better take the following instructions: Keep container in a well-ventilated place; Keep away from sources of ignition - No smoking; Do not empty into drains; Take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1OC(C)OC(C)O1
(2)InChI: InChI=1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
(3)InChIKey: SQYNKIJPMDEDEG-UHFFFAOYAO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LDLo | oral | 3300mg/kg (3300mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
man | LDLo | rectal | 333mg/kg (333mg/kg) | GASTROINTESTINAL: NECROTIC GHANGES | South African Medical Journal. Vol. 29, Pg. 1021, 1955. |
man | LDLo | unreported | 1462mg/kg (1462mg/kg) | "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970. | |
man | TDLo | intramuscular | 568mg/kg (568mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP | British Journal of Psychiatry. Vol. 149, Pg. 650, 1986. |
mouse | LD50 | intraperitoneal | 1257mg/kg (1257mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 19, 1957. | |
mouse | LD50 | oral | 2750mg/kg (2750mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 19, 1957. | |
rabbit | LD50 | oral | 3304mg/kg (3304mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 29, Pg. 730, 1932. | |
rabbit | LD50 | skin | 14100uL/kg (14.1mL/kg) | Union Carbide Data Sheet. Vol. 3/24/1970, | |
rat | LCLo | inhalation | 4000ppm/4H (4000ppm) | Union Carbide Data Sheet. Vol. 3/24/1970, | |
rat | LD50 | oral | 1530mg/kg (1530mg/kg) | Union Carbide Data Sheet. Vol. 3/24/1970, | |
rat | LDLo | intraperitoneal | 2100mg/kg (2100mg/kg) | Toxicology and Applied Pharmacology. Vol. 1, Pg. 156, 1959. | |
rat | LDLo | subcutaneous | 1650mg/kg (1650mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 182, Pg. 348, 1936. |