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| CAS No.: | 1694-31-1 |
|---|---|
| Name: | tert-Butyl acetoacetate |
| Article Data: | 74 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Acetoaceticacid, tert-butyl ester (6CI,7CI,8CI);1,1-Dimethylethyl acetoacetate;3-Oxobutanoic acid 1,1-dimethylethyl ester;3-Oxobutyric acid tert-butyl ester;Acetoacetic acid tert-butyl ester;NSC 42869;tert-Butyl 3-oxobutanoate;tert-Butyl 3-oxobutyrate;tert-Butyl acetylacetonate; |
| EINECS: | 216-904-5 |
| Density: | 0.981 g/cm3 |
| Melting Point: | -38 °C |
| Boiling Point: | 184 °C at 760 mmHg |
| Flash Point: | 66.5 °C |
| Solubility: | Soluble in water (9g/L). |
| Appearance: | Clear yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| Transport Information: | UN 3272 |
| PSA: | 43.37000 |
| LogP: | 1.30720 |
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Specification
The CAS register number of Butanoic acid, 3-oxo-,1,1-dimethylethyl ester is 1694-31-1. It also can be called as 3-Oxo-butanoic acid 1,1-dimethylethyl ester and the IUPAC name about this chemical is tert-butyl 3-oxobutanoate. The molecular formula about this chemical is C8H14O3 and the molecular weight is 158.20. It belongs to the following product categories, such as Organics; C8 to C9; Carbonyl Compounds; Esters and so on. This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes. This chemical can be used as intermediate for the syntheses of different organic chemicals.
Physical properties about Butanoic acid, 3-oxo-,1,1-dimethylethyl ester are: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 1.41; (3)ACD/LogD (pH 7.4): 1.41; (4)ACD/BCF (pH 5.5): 6.98; (5)ACD/BCF (pH 7.4): 6.98; (6)ACD/KOC (pH 5.5): 139.85; (7)ACD/KOC (pH 7.4): 139.78; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.42; (12)Molar Refractivity: 40.88 cm3; (13)Molar Volume: 161.2 cm3; (14)Polarizability: 16.2x10-24cm3; (15)Surface Tension: 29.3 dyne/cm; (16)Enthalpy of Vaporization: 42.02 kJ/mol; (17)Boiling Point: 184 °C at 760 mmHg; (18)Vapour Pressure: 0.749 mmHg at 25°C.
Preparation: this chemical can be prepared by diketene and 2-methyl-propan-2-ol. This reaction will need reagent sodium tert-butylate.
Uses of Butanoic acid, 3-oxo-,1,1-dimethylethyl ester: it can be used to produce (Z)-3-amino-but-2-enoic acid tert-butyl ester. This reaction will need reagent aq. NH3 and solvent methanol. The yield is about 96%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CC(=O)C
(2)InChI: InChI=1/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
(3)InChIKey: JKUYRAMKJLMYLO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
(5)Std. InChIKey: JKUYRAMKJLMYLO-UHFFFAOYSA-N