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| CAS No.: | 542-08-5 |
|---|---|
| Name: | Isopropyl acetoacetate |
| Article Data: | 59 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H12O3 |
| Molecular Weight: | 144.17 |
| Synonyms: | Acetoaceticacid, isopropyl ester (6CI,8CI);3-Oxobutanoic acid 1-methylethyl ester;3-Oxobutanoic acid isopropyl ester;Isopropyl 3-oxobutanoate;Isopropyl3-oxobutyrate;Butanoic acid, 3-oxo-, 1-methylethyl ester; |
| EINECS: | 208-798-4 |
| Density: | 0.993 g/cm3 |
| Melting Point: | -27 °C |
| Boiling Point: | 185.8 °C at 760 mmHg |
| Flash Point: | 68.9 °C |
| Solubility: | Slightly miscible with water. |
| Appearance: | Colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 38 |
| Safety: | 26-36 |
| PSA: | 43.37000 |
| LogP: | 0.91710 |
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| Conditions | Yield |
|---|---|
| With sodium acetate for 24h; Reflux; | 98% |
| Esterification; | 92% |
| In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 3h; | 55% |
| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane at 50 - 90℃; for 2h; Reagent/catalyst; Temperature; | 95.5% |
| With triethylamine at 95℃; for 3h; | 89.6% |
| With sodium acetate at 115℃; for 2.5h; | 86% |
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(E)-3-phenylpropenal
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titanium(IV)isopropoxide
B
- 542-08-5
isopropyl acetoacetate
| Conditions | Yield |
|---|---|
| In dichloromethane | A 88% B n/a |
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In toluene for 5h; Reflux; | 87% |
| With iodine In toluene for 7h; Heating; | 63% |
| niobium(V) oxide In toluene for 8h; Heating; | 63% |
| Conditions | Yield |
|---|---|
| With 1,3,5-trichloro-2,4,6-triazine; N,N-dimethyl-formamide for 0.0116667h; Reagent/catalyst; Microwave irradiation; | 83% |
| With Prussian blue In toluene for 0.183333h; Microwave irradiation; | 82% |
| With silver trifluoromethanesulfonate In toluene at 110℃; for 10h; | 77% |
| With iodine In toluene for 6h; Ionic liquid; Reflux; | 68% |
- 134969-44-1
isopropyl 4-bromo-3-oxobutanoate
- 603-35-0
triphenylphosphine
A
- 542-08-5
isopropyl acetoacetate
| Conditions | Yield |
|---|---|
| In benzene for 24h; Ambient temperature; Yields of byproduct given; | A n/a B 82.9% |
| Conditions | Yield |
|---|---|
| With triethylamine for 5h; Ambient temperature; | 77.5% |
- 108-21-4
Isopropyl acetate
- 75154-68-6
methyl (2S)-N-tritylaziridine-2-carboxylate
A
- 542-08-5
isopropyl acetoacetate
B
- 236742-98-6
(4S)-3-oxo-4,5-(N-triphenylmethylepimino)pentanoic acid isopropyl ester
| Conditions | Yield |
|---|---|
| Stage #1: Isopropyl acetate With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 1h; Metallation; Stage #2: methyl (2S)-N-tritylaziridine-2-carboxylate In tetrahydrofuran; hexane at -78℃; for 12h; Claisen condensation; | A n/a B 70% |
- 2033-24-1
cycl-isopropylidene malonate
- 75-36-5
acetyl chloride
- 67-63-0
isopropyl alcohol
- 542-08-5
isopropyl acetoacetate
| Conditions | Yield |
|---|---|
| Stage #1: cycl-isopropylidene malonate; acetyl chloride With pyridine In dichloromethane at 0 - 20℃; for 2h; Stage #2: isopropyl alcohol for 2h; Reflux; | 65% |
- 108-21-4
Isopropyl acetate
- 1068-55-9
isopropylmagnesium chloride
A
- 542-08-5
isopropyl acetoacetate
B
- 54074-71-4
3-hydroxy-3,4-dimethyl-valeric acid isopropyl ester
| Conditions | Yield |
|---|---|
| With diethyl ether |
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Chemistry
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IUPAC Name: Propan-2-yl 3-oxobutanoate
Molecular Formula: C7H12O3
Molecular Weight: 144.17 g/mol
Canonical SMILES: O=C(OC(C)C)CC(=O)C
InChI: InChI=1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
EINECS: 208-798-4
Product Categories: Miscellaneous Reagents; C6 to C7; Carbonyl Compounds; Esters
XLogP3-AA: 0.8
H-Bond Acceptor: 3
Index of Refraction: 1.413
Molar Refractivity: 36.24 cm3
Molar Volume: 145 cm3
Polarizability: 14.36×10-24 cm3
Surface Tension: 29.4 dyne/cm
Density: 0.993 g/cm3
Flash Point: 68.9 °C
Enthalpy of Vaporization: 42.2 kJ/mol
Boiling Point: 185.8 °C at 760 mmHg
Melting Point: -27 °C
Vapour Pressure of Isopropyl acetoacetate (CAS NO.542-08-5): 0.686 mmHg at 25 °C
Uses
Isopropyl acetoacetate (CAS NO.542-08-5) is used as intermediate for chemical synthesis.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 38
R38: Irritating to skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany of Isopropyl acetoacetate (CAS NO.542-08-5): 1
Specification
Isopropyl acetoacetate (CAS NO.542-08-5), its Synonyms are Butanoic acid, 3-oxo-, 1-methylethyl ester ; 3-Oxo-butanoicaci1-methylethylester; Acetoaceticacid,isopropylester ; Acetoaceticacidisopropylester ; Isopropyl3-oxobutanoate . It is colourless liquid.