Name: Paracetaldehyde
SKU: 123-63-7

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Basic Information

Molecular Structure:
CAS No.:	123-63-7
Name:	Paracetaldehyde

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:	F
Risk Codes:	11
Safety:	9-16-29-33
Transport Information:	UN 1993 3/PG 2
PSA:	27.69000
LogP:	1.08780

Synthetic route

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
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%

: 1115-15-7
divinyl sulfoxide

A: 188290-36-0
thiophene

B: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
at 350℃; for 0.0666667h; Mechanism; Product distribution; other temperature, other time;	A 26.1% B 19.5%
at 530 - 550℃; Product distribution;

: 108-62-3
metaldehyde

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
Uebergang des erhaltenen Acetaldehyds;

: 624-85-1
ethyl hypochlorite

: 64-17-5
ethanol

A: 105-57-7
diethyl acetal

B: 75-07-0
acetaldehyde

C: 123-63-7
paracetaldehyde

...Expand

: 624-85-1
ethyl hypochlorite

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
With ethanol

: 75-03-6
ethyl iodide

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

: 75-44-5
phosgene

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

: 2074-87-5
carbon nitride

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

: 64-17-5
ethanol

: 75-07-0
acetaldehyde

A: 431-03-8
dimethylglyoxal

B: 123-63-7
paracetaldehyde

C: 513-85-9
2.3-butanediol

Conditions

Conditions	Yield
bei der Belichtung;

...Expand

: 64-17-5
ethanol

: 75-07-0
acetaldehyde

A: 123-63-7
paracetaldehyde

B: 513-85-9
2.3-butanediol

Conditions

Conditions	Yield
bei der Belichtung;

...Expand

Raw Materials

624-85-1

539-71-9

542-10-9

Downstream Products

75-34-3

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- China (Mainland)(19)
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History

In 1829, paraldehyde was first synthesized by Wildenbusch.
In 1882, paraldehyde was introduced into clinical practice in the UK by the Italian physician Vincenzo Cervello.
Paraldehyde (123-63-7) was the last injection given to Edith Alice Morrell in 1950 by the suspected serial killer John Bodkin Adams. He was tried for her murder but acquitted.
It is one of the safest hypnotics and was regularly given at bedtime in psychiatric hospitals and geriatric wards up to the 1960s.

Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Specification

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.

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History

Consensus Reports

Standards and Recommendations

Specification