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| CAS No.: | 108-12-3 |
|---|---|
| Name: | Isovaleryl chloride |
| Article Data: | 45 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H9ClO |
| Molecular Weight: | 120.579 |
| Synonyms: | Isovalerylchloride (6CI,7CI,8CI);3-Methylbutanoyl chloride;3-Methylbutyryl chloride;Isopentanoyl chloride;Isovaleric acid chloride;Isovaleric chloride;Isovaleroyl chloride; |
| EINECS: | 203-552-2 |
| Density: | 1.005 g/cm3 |
| Boiling Point: | 116.4 °C at 760 mmHg |
| Flash Point: | 25.5 °C |
| Solubility: | decomposes in water |
| Appearance: | clear colourless to slightly yellow or pink liquid |
| Hazard Symbols: |
 C,  F
|
| Risk Codes: | 10-34-37-11 |
| Safety: | 26-36/37/39-45-9-23-16 |
| Transport Information: | UN 2502 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.79790 |
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Specification
This chemical is called Butanoyl chloride, 3-methyl-, and its systematic name is 3-methylbutanoyl chloride. With the molecular formula of C5H9ClO, its molecular weight is 120.58. The CAS registry number of this chemical is 108-12-3. Additionally, this chemical should be sealed in the cool and dry place, away from oxides, acid and alkali.
Other characteristics of the Butanoyl chloride, 3-methyl- can be summarised as followings: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.46; (6)ACD/BCF (pH 7.4): 15.46; (7)ACD/KOC (pH 5.5): 247.07; (8)ACD/KOC (pH 7.4): 247.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 30.05 cm3; (15)Molar Volume: 119.9 cm3; (16)Polarizability: 11.91×10-24cm3; (17)Surface Tension: 26.4 dyne/cm; (18)Density: 1.005 g/cm3; (19)Flash Point: 25.5 °C; (20)Enthalpy of Vaporization: 35.48 kJ/mol; (21)Boiling Point: 116.4 °C at 760 mmHg; (22)Vapour Pressure: 18.2 mmHg at 25°C.
Uses of this chemical: The Butanoyl chloride, 3-methyl- could react with 3H-benzooxazol-2-one, and obtain the N-isovalerylbenzoxazolinone. This reaction needs the reagent of triethylamine, and the solvent of benzene. The yield is 68 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. It causes burns. You should wear suitable protective clothing to avoid contacting with skin and eyes. It's flammable. keep it away from the sources of ignition. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: ClC(=O)CC(C)C
2.InChI: InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
3.InChIKey: ISULZYQDGYXDFW-UHFFFAOYAN