-
Name
Isobutyl acetoacetate
- EINECS 231-937-5
- CAS No. 7779-75-1
- Article Data30
- CAS DataBase
- Density 0.979 g/cm3
- Solubility
- Melting Point 177-179 °C(Solv: ethyl ether (60-29-7))
- Formula C8H14O3
- Boiling Point 199.4 °C at 760 mmHg
- Molecular Weight 158.197
- Flash Point 78.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Acetoaceticacid, isobutyl ester (7CI,8CI);2-Methylpropyl 3-oxobutanoate;Isobutyl3-oxobutanoate;Isobutyl acetoacetate;
- PSA 43.37000
- LogP 1.16470
Isobutyl acetoacetate Specification
The Isobutyl acetoacetate is an organic compound with the formula C8H14O3. The systematic name of this chemical is isobutyl 3-oxobutanoate. With the CAS registry number 7779-75-1, it is also named as 2-Methylpropyl 3-oxobutyrate. The product's categories are Organics; C8 to C9; Carbonyl Compounds; Esters. Besides, it is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine).
Physical properties about Isobutyl acetoacetate are: (1)ACD/LogP: 1.60; (2)ACD/LogD (pH 5.5): 1.59; (3)ACD/LogD (pH 7.4): 1.59; (4)#H bond acceptors: 3; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.419; (8)Molar Refractivity: 40.87 cm3; (9)Molar Volume: 161.5 cm3; (10)Polarizability: 16.2×10-24cm3; (11)Surface Tension: 29.8 dyne/cm; (12)Density: 0.979 g/cm3; (13)Flash Point: 78.3 °C; (14)Enthalpy of Vaporization: 43.56 kJ/mol; (15)Boiling Point: 199.4 °C at 760 mmHg; (16)Vapour Pressure: 0.342 mmHg at 25°C.
Preparation: this chemical can be prepared by diketene and 2-methyl-propan-1-ol. This reaction will need reagent triethylamine.
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Uses of Isobutyl acetoacetate: it can be used to produce 3-ethylamino-but-2-enoic acid isobutyl ester at ambient temperature. It will need solvent H2O with reaction time of 18 hours. The yield is about 70%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CC(=O)OCC(C)C
(2)InChI: InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
(3)InChIKey: ZYXNLVMBIHVDRH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
(5)Std. InChIKey: ZYXNLVMBIHVDRH-UHFFFAOYSA-N
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