Paraldehyde supplier | CasNO.123-63-7

Name
Paracetaldehyde
EINECS 204-639-8
CAS No. 123-63-7
Article Data66
CAS DataBase
Density 0.946 g/cm³
Solubility 0.994 g/mL at 20 °C(lit.) in water
Melting Point 12 °C
Formula C₆H₁₂O₃
Boiling Point 124 °C at 760 mmHg
Molecular Weight 132.159
Flash Point 39.2 °C
Transport Information UN 1993 3/PG 2
Appearance Colourless to yellowish clear liquid
Safety 9-16-29-33
Risk Codes 11
Molecular Structure
Hazard Symbols F
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;
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

: 75-07-0
acetaldehyde

: 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester

: 123-63-7
paracetaldehyde

: 75-07-0
acetaldehyde

A: 108-62-3
metaldehyde

B: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
With hydrogen bromide; calcium bromide at 0℃;
With hydrogenchloride; calcium chloride at 0℃;

: 75-07-0
acetaldehyde

A: 123-63-7
paracetaldehyde

B: 108-62-3
metaldehyde

Conditions

Conditions	Yield
at -15℃;

: 109-92-2
ethyl vinyl ether

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
at 130℃; bei der Destillation des Polymeren bei 220grad;

: 142-45-0
Acetylenedicarboxylic acid

A: 75-07-0
acetaldehyde

B: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
With water at 300℃;

: 75-07-0
acetaldehyde

: 107-18-6
allyl alcohol

A: 7326-47-8
5-(2-methyl-tetrahydrofuran-2-yloxy)pentan-2-one

B: 1071-73-4
5-Hydroxy-2-pentanone

C: 127843-40-7
1-methyl-2,8-dioxabicyclo<4.2.1>nonane

D: 127843-39-4
1,1-bis(4-oxopentyloxy)ethane

E: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
under 37.5 Torr; Product distribution; Irradiation; 60Co-γ-irradiation; various irradiation dose;

...Expand

: 75-07-0
acetaldehyde

: n-butyl(crotyl)tin dichloride

A: 52387-50-5
4-hexen-2-ol

: cis-4-chloro-2,3,6-trimethyltetrahydropyran

: trans-4-chloro-2,3,6-trimethyltetrahydropyran

D: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
Yield given. Yields of byproduct given;

...Expand

: 75-07-0
acetaldehyde

A: 52387-50-5
4-hexen-2-ol

: cis-4-chloro-2,3,6-trimethyltetrahydropyran

: trans-4-chloro-2,3,6-trimethyltetrahydropyran

D: 123-63-7
paracetaldehyde

Conditions

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

...Expand

: 75-07-0
acetaldehyde

A: 123-63-7
paracetaldehyde

B: 1499-02-1
paraldehyde

Conditions

Conditions	Yield
With LaZSM-5 zeolite at 15℃; for 8.33333h; Product distribution; var. zeolites;

: 7664-93-9
sulfuric acid

: 2,4,6-trimethyl-5-nitroso-dihydro-[1,3,5]dioxazine

: 123-63-7
paracetaldehyde

anhydrous acetaldehyde: anhydrous acetaldehyde

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
With sodium hydroxide; sulfur dioxide; calcium carbonate Reaktion ueber mehrere Stufen;

metaldehyde: metaldehyde

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
at 60 - 65℃; im Rohr;

moist acetylene: moist acetylene

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
ueber Gemische aus den Acetylenverbindungen des Quecksilber(II)-sulfats oder -nitrats in Gegenwart von sauren Sulfaten;

: 2,4,6-trimethyl-dihydro-[1,3,5]dioxazine

: 64-17-5
ethanol

A: 7664-41-7
ammonia

B: 123-63-7
paracetaldehyde

...Expand

: 2,4,6-trimethyl-dihydro-[1,3,5]dioxazine

: 7732-18-5
water

A: 7664-41-7
ammonia

B: 123-63-7
paracetaldehyde

...Expand

: 108-62-3
metaldehyde

: 7647-01-0
hydrogenchloride

A: 75-07-0
acetaldehyde

B: 123-63-7
paracetaldehyde

...Expand

: 2,4,6-trimethyl-[1,3,5]dioxazin-5-ylamine

: 7664-93-9
sulfuric acid

A: 123-63-7
paracetaldehyde

B: 302-01-2
hydrazine

...Expand

: 7647-01-0
hydrogenchloride

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

: 86119-84-8, 7664-38-2
phosphoric acid

: 75-07-0
acetaldehyde

: 123-63-7
paracetaldehyde

Conditions

Conditions	Yield
at 15℃; Dilatometrische Untersuchung der Umwandlung; Geschwindigkeit und Gleichgewicht;

: 765-03-7
1-dodecyne

: 123-63-7
paracetaldehyde

: 51887-25-3
tridec-2-yn-1-ol

Conditions

Conditions	Yield
Stage #1: 1-dodecyne With n-butyllithium In tetrahydrofuran at 5℃; for 0.5h; Inert atmosphere; Stage #2: paracetaldehyde In tetrahydrofuran at 5 - 20℃;	100%

: 800402-12-4
2-chloro-4-amino-5-iodopyridine

: 123-63-7
paracetaldehyde

: 1435236-89-7
2-chloro-N-ethyl-5-iodopyridin-4-amine

Conditions

Conditions	Yield
Stage #1: 2-chloro-4-amino-5-iodopyridine; paracetaldehyde With acetic acid at 40℃; for 0.25h; Stage #2: With sodium tris(acetoxy)borohydride at 40℃; for 20.5h;	100%

: 536-74-3
phenylacetylene

: 123-63-7
paracetaldehyde

: 1504-58-1
3-Phenyl-2-propyn-1-ol

Conditions

Conditions	Yield
Stage #1: phenylacetylene With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 0.833333h; Inert atmosphere; Stage #2: paracetaldehyde at -78 - 23℃; Inert atmosphere;	99%

: 119138-61-3
4-methyl cyclohexane-1,3-diol

: 123-63-7
paracetaldehyde

: 3,6-dimethyl-2,4-dioxa<3.3.1>nonane

Conditions

Conditions	Yield
	98%

: 110-91-8
morpholine

: 123-63-7
paracetaldehyde

: (+/-)-(1S,2R,4R)-1,7,7-trimethyl-2-(2-hydroxy-5-methylphenyl)-bicyclo[2.2.1]heptane

: 4-methyl-2-(morpholinomethyl)-6-((1RS,2SR,4SR)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

Conditions

Conditions	Yield
In benzene for 6h; Reflux;	98%

...Expand

: 35896-58-3
2,3,4,5-tetramethoxytoluene

: 123-63-7
paracetaldehyde

: 89048-14-6
1-(bromomethyl)-2,3,4,5-tetramethoxy-6-methylbenzene

Conditions

Conditions	Yield
With hydrogen bromide In water at 40℃; for 1h;	98%

: 2732-95-8
dibenzobicyclo<2.2.2>octane-cis-2,3-diol

: 123-63-7
paracetaldehyde

: C18H16O2

Conditions

Conditions	Yield
With water; toluene-4-sulfonic acid In toluene for 5h; Heating;	97%

: 123-63-7
paracetaldehyde

A: 107-46-0
Hexamethyldisiloxane

B: 79074-16-1
iodoethyl ether

Conditions

Conditions	Yield
With trimethylsilyl iodide	A 96% B 97%

: 110-89-4
piperidine

: 123-63-7
paracetaldehyde

: (+/-)-(1S,2R,4R)-1,7,7-trimethyl-2-(2-hydroxy-5-methylphenyl)-bicyclo[2.2.1]heptane

: 4-methyl-2-(piperidinomethyl)-6-(exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

Conditions

Conditions	Yield
In benzene for 6h; Reflux;	97%

...Expand

: 766-77-8
Dimethylphenylsilane

: 123-63-7
paracetaldehyde

A: 60-29-7
diethyl ether

B: 56-33-7
1,1,3,3-tetramethyl-1,3-diphenyldisiloxane

Conditions

Conditions	Yield
With (pentamethylcyclopentadienyl)Ge(II)+B(ArF)4- In dichloromethane-d2 at 50℃; Catalytic behavior; Reagent/catalyst;	A n/a B 97%

...Expand

: 72453-33-9
(1R,5R)-6,6-Dimethyl-2-<(trimethylsilyl)oxy>bicyclo<3.1.1>hept-2-ene

: 123-63-7
paracetaldehyde

: 72453-38-4, 72541-05-0, 73068-69-6
(1R,3R,5R)-6,6-Dimethyl-3-(1-hydroxyethyl)bicyclo<3.1.1>heptan-2-one

Conditions

Conditions	Yield
With titanium tetrachloride In dichloromethane at -78℃; for 1.5h;	96%

: 112-34-5
Diethylene glycol monobutyl ether

: 123-63-7
paracetaldehyde

: 3895-17-8
2-butoxyethyl 2-ethoxyethyl ether

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal at 160℃; under 760 Torr; for 18h; Etherification;	96%
With hydrogen; palladium on activated charcoal at 160℃; for 10h; atmospheric pressure;	96%

: 776-76-1
methyldiphenylsilane

: 123-63-7
paracetaldehyde

A: 60-29-7
diethyl ether

B: 807-28-3
1,3-Dimethyl-1,1,3,3-tetraphenyldisiloxan

Conditions

Conditions	Yield
With (pentamethylcyclopentadienyl)Ge(II)+B(ArF)4- In dichloromethane-d2 at 50℃; Catalytic behavior;	A n/a B 96%

...Expand

: 6847-14-9, 14086-91-0, 19949-63-4, 61949-16-4
N-benzoyl-D-glucosamine

: 123-63-7
paracetaldehyde

: N-Benzoyl-4,6-O-ethylidene-D-glucosamine

Conditions

Conditions	Yield
With sulfuric acid for 12h; Ambient temperature;	95%

: 2227-79-4
benzenecarbothioamide

: 123-63-7
paracetaldehyde

: 2,6-dimethyl-4-phenyl-6H-1,3,5-oxathiazine

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane for 3h;	95%

: 2227-79-4
benzenecarbothioamide

: 123-63-7
paracetaldehyde

: 2,6-dimethyl-4-phenyl-6H-1,3,5-oxathiazine

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In chloroform at 20℃; for 4h;	95%

: 111-92-2
dibutylamine

: 123-63-7
paracetaldehyde

: (+/-)-(1S,2R,4R)-1,7,7-trimethyl-2-(2-hydroxy-5-methylphenyl)-bicyclo[2.2.1]heptane

: 2-((dibutylamino)methyl)-4-methyl-6-(exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

Conditions

Conditions	Yield
In benzene for 6h; Reflux;	95%

...Expand

: 621-84-1
O-benzyl carbamate

: 123-63-7
paracetaldehyde

: 762-72-1
allyl-trimethyl-silane

: benzyl pent-4-en-2-ylcarbamate

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at 0℃; for 2h; Sakurai reaction; Inert atmosphere;	94%

...Expand

: 123-63-7
paracetaldehyde

: 108-93-0
cyclohexanol

: 503-38-8
trichloromethyl chloroformate

: 99464-83-2
1-chloroethyl cyclohexyl carbonate

Conditions

Conditions	Yield
Stage #1: paracetaldehyde; trichloromethyl chloroformate With pyridine at -10 - 0℃; for 8h; Stage #2: cyclohexanol With pyridine at 20℃; for 3h; Reagent/catalyst; Temperature;	93%

...Expand

: 2280-44-6
D-Glucose

: 123-63-7
paracetaldehyde

: 13224-97-0, 13224-98-1, 13224-99-2, 13225-00-8, 13225-01-9, 13225-02-0, 18465-50-4, 87068-63-1
(1’R)-(-)-4,6-O-ethylidene-D-glucose

Conditions

Conditions	Yield
With sulfuric acid at 30 - 35℃; for 48h; ultrasonic irradiation;	92%

: 1192-37-6
methylenecyclohexane

: 123-63-7
paracetaldehyde

: 24826-68-4
1-(cyclohex-1-en-1-yl)propan-2-ol

Conditions

Conditions	Yield
With dimethylaluminum chloride In dichloromethane at 25℃; for 2h;	91%

: 22179-72-2
4-fluorothiobenzamide

: 123-63-7
paracetaldehyde

: 2,6-dimethyl-4-(p-fluorophenyl)-6H-1,3,5-oxathiazine

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In chloroform at 20℃; for 4h;	91%

: 188290-36-0
thiophene

: 123-63-7
paracetaldehyde

: 28612-98-8
2-chloro-2-(2-thienyl)ethane

Conditions

Conditions	Yield
With chloro-trimethyl-silane In dichloromethane for 5.5h; Inert atmosphere; Cooling with ice;	91%
With hydrogenchloride at 10℃; for 1h;

: 143-16-8
dihexylamine

: 123-63-7
paracetaldehyde

: (+/-)-(1S,2R,4R)-1,7,7-trimethyl-2-(2-hydroxy-5-methylphenyl)-bicyclo[2.2.1]heptane

: 2-((dihexylamino)methyl)-4-methyl-6-(exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

Conditions

Conditions	Yield
In benzene for 6h; Reflux;	91%

...Expand

: 1120-48-5
n-dioctylamine

: 123-63-7
paracetaldehyde

: (+/-)-(1S,2R,4R)-1,7,7-trimethyl-2-(2-hydroxy-5-methylphenyl)-bicyclo[2.2.1]heptane

: 2-((dioctylamino)methyl)-4-methyl-6-(exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

Conditions

Conditions	Yield
In benzene for 6h; Reflux;	91%

...Expand

: 608-25-3
2-methylbenzene-1,3-diol

: 123-63-7
paracetaldehyde

: 113379-32-1, 138233-39-3
Tetramethylcalix[4]resorcinarene

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water for 16h; Heating;	91%
With hydrogenchloride In ethanol; water at 70℃; for 16h;

: 35948-24-4
2-(2-hydroxyphenyl)-phenylphosphonous acid

: 123-63-7
paracetaldehyde

: 97713-97-8
1-(10-Oxo-10H-9-oxa-10λ5-phospha-phenanthren-10-yl)-ethanol

Conditions

Conditions	Yield
at 80℃; for 0.5h;	90%

: 28144-70-9
anthranilic acid amide

: 123-63-7
paracetaldehyde

: 1769-24-0
2-methyl-4-quinazolone

Conditions

Conditions	Yield
With iron(III) chloride In water for 1h; Heating;	90%

: 134-32-7
1-amino-naphthalene

: 126-81-8
dimedone

: 123-63-7
paracetaldehyde

: 1377984-81-0
7,10,10-trimethyl-9,10,11,12- tetrahydrobenzo[c]acridin-8(7H)-one

Conditions

Conditions	Yield
With γ-Fe2O3(at)Si-(CH2)3(at)melamine(at)butyl sulfonic acid nanoparticles In ethanol at 60℃; for 0.5h; Green chemistry;	90%

...Expand

Paraldehyde 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.

Paraldehyde Consensus Reports

Reported in EPA TSCA Inventory.

Paraldehyde Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Paraldehyde 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.

Product Name

Paracetaldehyde

Synthetic route

Paraldehyde History

Paraldehyde Consensus Reports

Paraldehyde Standards and Recommendations

Paraldehyde Specification

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