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Cas Database

Name	Isopropyl acetoacetate	EINECS	208-798-4
CAS No.	542-08-5	Density	0.993 g/cm³
PSA	43.37000	LogP	0.91710
Solubility	Slightly miscible with water.	Melting Point	-27 °C
Formula	C₇H₁₂O₃	Boiling Point	185.8 °C at 760 mmHg
Molecular Weight	144.17	Flash Point	68.9 °C
Transport Information	N/A	Appearance	Colourless liquid
Safety	26-36	Risk Codes	38
Molecular Structure		Hazard Symbols	Xi
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;	Article Data	59

Isopropyl acetoacetate Synthetic route

: 5394-63-8
2,2,6-trimethyl-4H-1,3-dioxin-4-one

: 67-63-0
isopropyl alcohol

: 542-08-5
isopropyl acetoacetate

Conditions

Conditions	Yield
With sodium acetate for 24h; Reflux;	98%
Esterification;	92%
In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 3h;	55%

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

: 67-63-0
isopropyl alcohol

: 542-08-5
isopropyl acetoacetate

Conditions

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%

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

: 14371-10-9
(E)-3-phenylpropenal

: 546-68-9
titanium(IV)isopropoxide

A: isopropyl E-5-hydroxy-3-oxo-7-phenyl-6-heptenoate

B: 542-08-5
isopropyl acetoacetate

Conditions

Conditions	Yield
In dichloromethane	A 88% B n/a

: 105-45-3
acetoacetic acid methyl ester

: 67-63-0
isopropyl alcohol

: 542-08-5
isopropyl acetoacetate

Conditions

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%

: 141-97-9
ethyl acetoacetate

: 67-63-0
isopropyl alcohol

: 542-08-5
isopropyl acetoacetate

Conditions

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

B: (3-Isopropoxycarbonyl-2-oxopropyl)triphenylphosphonium bromide

Conditions

Conditions	Yield
In benzene for 24h; Ambient temperature; Yields of byproduct given;	A n/a B 82.9%

: 15159-48-5
2,4-oxetanedione

: 67-63-0
isopropyl alcohol

: 542-08-5
isopropyl acetoacetate

Conditions

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

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

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

Conditions	Yield
With diethyl ether

Isopropyl acetoacetate Chemical Properties

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

Isopropyl acetoacetate Uses

Isopropyl acetoacetate (CAS NO.542-08-5) is used as intermediate for chemical synthesis.

Isopropyl acetoacetate Safety Profile

Hazard Codes: Irritant 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

Isopropyl acetoacetate 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.

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