CAS No.674-82-8,Acetyl ketene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	674-82-8
Name:	Acetyl ketene
Article Data:	28

Formula:	C₄H₄O₂
Molecular Weight:	84.0746
Synonyms:	3-Butenoicacid, 3-hydroxy-, b-lactone (6CI,7CI);4-Methylene-2-oxetanone;Diketene;Ethenone, dimer;Ketene dimer;NSC 93783;
EINECS:	211-617-1
Density:	1.10 g/cm³
Melting Point:	-7.5 °C
Boiling Point:	127.4 °C at 760 mmHg
Flash Point:	97.9 °C
Solubility:	soluble in water and organic solvents
Appearance:	colorless liquid
Hazard Symbols:	Xn
Risk Codes:	10-20-40
Safety:	3-36/37-33-24/25-23-16
Transport Information:	UN 2929 6.1/PG 2
PSA:	26.30000
LogP:	0.44700

Synthetic route

: bis(triphenylphosphine)-3,3-dimethylnickelacyclobutane

A: 674-82-8
4-methyleneoxetan-2-one

B: 13007-90-4
bis(triphenylphosphine)nickel(0) dicarbonyl

C: 115-11-7
isobutene

Conditions

Conditions	Yield
With carbon monoxide In toluene High Pressure; 5 atm CO, 50°C, 1 h; pptn. of complex;	A 8% B 83% C n/a

...Expand

: 463-51-4
Ketene

: 674-82-8
4-methyleneoxetan-2-one

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine In hexane at -15 - -10℃; for 3.5h;	75%

: 463-51-4
Ketene

: 108-24-7
acetic anhydride

: 674-82-8
4-methyleneoxetan-2-one

: 463-51-4
Ketene

: 925-90-6
ethylmagnesium bromide

: 674-82-8
4-methyleneoxetan-2-one

: 1971-49-9
N-acetylphthalimide

: 674-82-8
4-methyleneoxetan-2-one

Conditions

Conditions	Yield
at 325℃;

: 574-39-0
9-acetylcarbazole

: 674-82-8
4-methyleneoxetan-2-one

Conditions

Conditions	Yield
at 110℃; under 15 Torr;

: 463-51-4
Ketene

: 106-99-0
buta-1,3-diene

A: 674-82-8
4-methyleneoxetan-2-one

B: 66166-61-8
3-vinylcyclobutanone

Conditions

Conditions	Yield
With nitrogen at 100℃;

...Expand

: 121-44-8
triethylamine

: 75-36-5
acetyl chloride

: 674-82-8
4-methyleneoxetan-2-one

Conditions

Conditions	Yield
With diethyl ether

: 75-36-5
acetyl chloride

: 75-50-3
trimethylamine

: 674-82-8
4-methyleneoxetan-2-one

Conditions

Conditions	Yield
With diethyl ether

: 463-51-4
Ketene

: 67-64-1
acetone

: 674-82-8
4-methyleneoxetan-2-one

Raw Materials

5437-98-9

106-51-4

112-16-3

102-01-2

121-44-8

38418-24-5

463-49-0

75-07-0

Downstream Products

638-11-9

56-38-2

85-44-9

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid, Poison

Specification

The Ketene dimer with CAS registry number of 674-82-8 is also known as 2-Oxetanone, 4-methylene-. The IUPAC name is 4-Methylideneoxetan-2-one. It belongs to product categories of Pharmaceutical Intermediates; Aromatic amine products. Its EINECS registry number is 211-617-1. In addition, the formula is C₄H₄O₂and the molecular weight is 84.07. This chemical is a colorless liquid and should be stored in sealed containers in cool, dry place and away from oxidizing agents, acids, bases and amines.

Physical properties about Ketene dimer are: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.28; (8)ACD/KOC (pH 7.4): 33.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 19.91 cm³; (14)Molar Volume: 74.1 cm³; (15)Surface Tension: 28.5 dyne/cm; (16)Density: 1.13 g/cm³; (17)Flash Point: 97.9 °C; (18)Enthalpy of Vaporization: 36.8 kJ/mol; (19)Boiling Point: 127.4 °C at 760 mmHg; (20)Vapour Pressure: 11.1 mmHg at 25 °C.

Preparation of Ketene dimer: it is prepared by thermal decomposition by acetic acid, acetone, acetic anhydride and acetate. Acetic pyrolysises at 750-780 °C in the presence of triethyl phosphate to get ketene, then polymerizes at 8-10 °C to get the product.

CH₃COOH→CH₂CO→C₄H₄O₂

Uses of Ketene dimer: it is used to produce N-acetoacetyl-N'-cyclohexylsulfamide by reaction with cyclohexyl-sulfamide. The reaction occurs with reagent aq.NaOH at ambient temperature for 2 hours. The yield is about 36%. This chemical is also used as raw materials of fine chemicals, dyes, pharmaceuticals, pesticides, food and feed additives, additives and others.

Ketene dimer is used to produce N-acetoacetyl-N'-cyclohexylsulfamide by reaction with cyclohexyl-sulfamide.

When you are using this chemical, please be cautious about it. As a chemical, it is flammable and harmful by inhalation. There is limited evidence of a carcinogenic effect. During using it, wear suitable protective clothing and gloves. Avoid contact with skin and eyes. What's more, take precautionary measures against static discharges and do not breathe gas/fumes/vapour/spray. After using it, keep it in a cool place and keep away from sources of ignition.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C=C1CC(=O)O1
2. InChI: InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2
3. InChIKey: WASQWSOJHCZDFK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LC50	inhalation	3gm/m³/2H (3000mg/m³)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 301, 1986.
guinea pig	LDLo	skin	10mL/kg (10mL/kg)	Kodak Company Reports. Vol. 21MAY1971,
mouse	LDLo	oral	800mg/kg (800mg/kg)	Kodak Company Reports. Vol. 21MAY1971,
rabbit	LD50	skin	2830uL/kg (2.83mL/kg)	Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat	LCLo	inhalation	20000ppm/1H (20000ppm)	Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.
rat	LD50	oral	560uL/kg (0.56mL/kg)	Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.