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| CAS No.: | 815-57-6 |
|---|---|
| Name: | 3-METHYL-2,4-PENTANEDIONE |
| Article Data: | 91 |
| Molecular Structure: | |
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| Formula: | C6H10O2 |
| Molecular Weight: | 114.144 |
| Synonyms: | 3-Methyl-2,4-pentanedione;3-Methylacetoacetone;3-Methylacetylacetone;NSC 100644;NSC 100645;NSC 15756; |
| EINECS: | 212-420-3 |
| Density: | 0.934 g/cm3 |
| Melting Point: | -7.75°C (estimate) |
| Boiling Point: | 173 °C at 760 mmHg |
| Flash Point: | 56.7 °C |
| Solubility: | soluble in water |
| Appearance: | clear colourless to yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 1224 3 |
| PSA: | 34.14000 |
| LogP: | 0.80050 |
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Specification
The 2,4-Pentanedione,3-methyl-, with the CAS registry number 815-57-6, is also known as 3-Methyl-2,4-pentanedione. It belongs to the product categories of Miscellaneous; Environmentally-friendly Oxidation; Ligands (Environmentally-friendly Oxidation); Synthetic Organic Chemistry; C3 to C6; Carbonyl Compounds; Ketones. Its EINECS registry number is 212-420-3. This chemical's molecular formula is C6H10O2 and molecular weight is 114.14. What's more, both its IUPAC name and systematic name are the same which is called 3-Methylpentane-2,4-dione. It is clear colourless to yellow liquid. This chemical should be kept in a cold and dry place.
Physical properties about 2,4-Pentanedione,3-methyl- are: (1) ACD/LogP: 0.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.69; (4) ACD/LogD (pH 7.4): 0.69; (5) ACD/BCF (pH 5.5): 1.96; (6) ACD/BCF (pH 7.4): 1.96; (7) ACD/KOC (pH 5.5): 56.29; (8) ACD/KOC (pH 7.4): 56.27; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 34.14 Å2; (13) Index of Refraction: 1.403; (14) Molar Refractivity: 29.86 cm3; (15) Molar Volume: 122.1 cm3; (16) Surface Tension: 26.9 dyne/cm; (17) Density: 0.934 g/cm3; (18) Flash Point: 56.7 °C; (19) Enthalpy of Vaporization: 40.94 kJ/mol; (20) Boiling Point: 173 °C at 760 mmHg; (21) Vapour Pressure: 1.29 mmHg at 25 °C.
Uses of 2,4-Pentanedione,3-methyl-: it is used to produce other chemicals. For example, it is used to produce 3-(2-Methyl-[1,3]dioxolan-2-yl)-butan-2-one.
This reaction needs reagent TsOH and solvent Benzene and other condition of heating. The yield is 40 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)C(C(=O)C)C
(2) InChI: InChI=1/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
(3) InChIKey: GSOHKPVFCOWKPU-UHFFFAOYAK