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| CAS No.: | 97-72-3 |
|---|---|
| Name: | Isobutyric anhydride |
| Molecular Structure: | |
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|
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Isobutyricanhydride (6CI,7CI,8CI);Propanoic acid, 2-methyl-, anhydride (9CI);2-Methylpropanoic acid anhydride;2-Methylpropanoic anhydride;Isobutyric acid anhydride; |
| EINECS: | 202-603-6 |
| Density: | 0.977 g/cm3 |
| Melting Point: | -53 °C |
| Boiling Point: | 183.6 °C at 760 mmHg |
| Flash Point: | 59.4 °C |
| Solubility: | decomposes in water |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-21/22 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2922 |
| PSA: | 43.37000 |
| LogP: | 1.36820 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The IUPAC name of Isobutyric anhydride is 2-methylpropanoyl 2-methylpropanoate. With the CAS registry number 97-72-3 and EINECS 202-603-6, it is also named as 2-Methylpropanoic anhydride. The product's category is Organics. It is clear colorless liquid which reacts exothermically with water. So this chemical should avoid contacting with moisture. It is also incompatible with a cids, strong oxidizing agents, alcohols, amines, and bases. Additionally, the storage environment should be well-ventilated, low-temperature and dry.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.48; (6)ACD/BCF (pH 7.4): 5.48; (7)ACD/KOC (pH 5.5): 117.56; (8)ACD/KOC (pH 7.4): 117.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 40.83 cm3; (15)Molar Volume: 161.9 cm3; (16)Surface Tension: 28.7 dyne/cm; (17)Enthalpy of Vaporization: 41.98 kJ/mol; (18)Vapour Pressure: 0.766 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 158.094294; (21)MonoIsotopic Mass: 158.094294; (22)Topological Polar Surface Area: 43.4; (23)Heavy Atom Count: 11; (24)Complexity: 141.
Preparation of Isobutyric anhydride: It can be obtained by isobutyric acid. This reaction needs reagents 2-chloro-1,3,5-trinitrobenzene, triethylamine and solvent benzene at ambient temperature. The reaction time is 30 min. The yield is 96 % Chromat.
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Uses of Isobutyric anhydride: It is used as plasticizer. It is also used as intermediate in organic synthesis. For example: it can react with furan to get 1-furan-2-yl-2-methyl-propan-1-one. This reaction needs catalytic agent boron trifluoride etherate. The yield is 76%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. It also can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(=O)C(C)C)C(C)C
2. InChI:InChI=1/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
3. InChIKey:LSACYLWPPQLVSM-UHFFFAOYAZ