CAS No.592-20-1,ACETOXYACETONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	592-20-1
Name:	ACETOXYACETONE
Article Data:	53

Formula:	C₅H₈O₃
Molecular Weight:	116.117
Synonyms:	2-Propanone,1-hydroxy-, acetate (8CI);2-Propanone, hydroxy-, acetate (6CI,7CI);1-(Acetyloxy)propan-2-one;1-Acetoxy-2-propanone;1-Acetoxyacetone;1-Hydroxy-2-propanone acetate;2-Oxopropyl acetate;Acetic acid acetonyl ester;Acetol acetate;Acetonyl acetate;Acetoxyacetone;Acetoxypropanone;Acetylmethyl acetate;Acetyloxyacetone;NSC 2298;NSC 7614;O-Acetylacetol;
EINECS:	209-746-3
Density:	1.039 g/cm³
Melting Point:	74.0-75.5 °C
Boiling Point:	153.7 °C at 760 mmHg
Flash Point:	51.9 °C
Appearance:	clear pale yellow to amber liquid
Safety:	23-24/25
PSA:	43.37000
LogP:	0.13850

Synthetic route

: 108-24-7
acetic anhydride

: 116-09-6
hydroxy-2-propanone

: 592-20-1
Acetol acetate

Conditions

Conditions	Yield
With tetrakis(triphenylphosphineoxide)dioxouranium(VI) perchlorate In dichloromethane-d2 at 22℃; for 2.5h;	99%

: 127-09-3
sodium acetate

: 78-95-5
chloroacetone

: 592-20-1
Acetol acetate

Conditions

Conditions	Yield
With 18-crown-6 ether In tetrahydrofuran for 2h; Heating;	92%
at 140 - 150℃;
In N,N-dimethyl-formamide at 100℃; for 21h;
In N,N-dimethyl-formamide at 100℃; for 21h;

: 872-30-0
2-methylglycidol

: 546-67-8
lead(IV) tetraacetate

: 592-20-1
Acetol acetate

Conditions

Conditions	Yield
In benzene for 2h; Inert atmosphere; Reflux; regioselective reaction;	91%

: 64-19-7
acetic acid

: 67-64-1
acetone

: 592-20-1
Acetol acetate

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; tetrabutylammomium bromide In acetone at 120℃; under 33753.4 Torr; for 0.5h; Inert atmosphere; Microwave irradiation;	88%

: 74087-85-7
3,3-dimethyldioxirane

: 96-22-0
pentan-3-one

A: 592-20-1
Acetol acetate

B: 2983-05-3
1-methyl-2-oxobutyl acetate

Conditions

Conditions	Yield
In acetone Heating; Yields of byproduct given;	A n/a B 64.6%

...Expand

: 74087-85-7
3,3-dimethyldioxirane

: 108-94-1
cyclohexanone

A: 592-20-1
Acetol acetate

B: 17472-04-7
2-acetoxycyclohexanone

Conditions

Conditions	Yield
In acetone Heating;	A n/a B 57.6%

...Expand

: 67-56-1
methanol

: 123775-21-3
Acetyl(1-chlor-1-methylethyl)peroxid

A: 592-20-1
Acetol acetate

B: 123775-22-4
Acetyl(1-methoxy-1-methylethyl)peroxid

Conditions

Conditions	Yield
With sodium hydrogencarbonate In chloroform-d1 at 0℃; for 20h; Yields of byproduct given;	A n/a B 57%

...Expand

: 74087-85-7
3,3-dimethyldioxirane

: 120-92-3
cyclopentanone

A: 592-20-1
Acetol acetate

B: 52789-75-0
2-acetoxycyclopentanone

Conditions

Conditions	Yield
In acetone Heating;	A n/a B 54.3%

...Expand

: 74087-85-7
3,3-dimethyldioxirane

: 78-93-3
butanone

A: 4906-24-5
3-acetoxy-2-butanone

B: 592-20-1
Acetol acetate

C: 10150-87-5
1-acetoxybutan-3-one

D: 1575-57-1
2-oxobutyl acetate

Conditions

Conditions	Yield
In acetone Heating; Yields of byproduct given;	A 52.3% B n/a C n/a D n/a
In acetone Heating; Yield given. Yields of byproduct given;

...Expand

: 100-41-4
ethylbenzene

: 74087-85-7
3,3-dimethyldioxirane

A: 592-20-1
Acetol acetate

B: 98-85-1, 13323-81-4
1-Phenylethanol

C: 93-92-5, 50373-55-2
1-phenylethyl acetate

D: 98-86-2
acetophenone

Conditions

Conditions	Yield
In acetone for 48h; Ambient temperature; Further byproducts given;	A n/a B 36% C 14 % Chromat. D 50%

...Expand

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Specification

The IUPAC name of Acetoxyacetone is 2-oxopropyl acetate. With the CAS registry number 592-20-1, it is also named as 1-Hydroxy-2-propanone acetate. The product's categories are Acetyl Group; Ester Flavor. Besides, it is clear pale yellow to amber liquid, which should be stored in refrigerator. When you are using this chemical, please do not breathe vapour. And you should avoid contact with skin and eyes. In addition, its molecular formula is C₅H₈O₃ and molecular weight is 116.11.

The other characteristics of this product can be summarized as: (1)EINECS: 209-746-3; (2)ACD/LogP: 0.33; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.33; (5)ACD/LogD (pH 7.4): 0.33; (6)ACD/BCF (pH 5.5): 1.05; (7)ACD/BCF (pH 7.4): 1.05; (8)ACD/KOC (pH 5.5): 36.15; (9)ACD/KOC (pH 7.4): 36.15; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 43.37 Å²; (14)Index of Refraction: 1.399; (15)Molar Refractivity: 27.01 cm³; (16)Molar Volume: 111.6 cm³; (17)Polarizability: 10.71×10^-24cm³; (18)Surface Tension: 29.7 dyne/cm; (19)Density: 1.039 g/cm³; (20)Flash Point: 51.9 °C; (21)Enthalpy of Vaporization: 39.05 kJ/mol; (22)Boiling Point: 153.7 °C at 760 mmHg; (23)Vapour Pressure: 3.29 mmHg at 25 °C.

Preparation of Acetoxyacetone: this chemical can be prepared by the reaction of cyclohexanone with dimethyldioxirane.

This reaction needs acetone by heating. The yield is 57.6 %.

Uses of Acetoxyacetone: it can react with valeric acid phenyl ester to get 2-(2-acetoxy-1-hydroxy-1-methyl-ethyl)-pentanoic acid phenyl ester.

This reaction needs TiCl₄, Et₃N and CH₂Cl₂ at temperature of -78 °C. The yield is 60 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(=O)COC(=O)C
(2)InChI: InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
(3)InChIKey: DBERHVIZRVGDFO-UHFFFAOYSA-N