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| CAS No.: | 565-80-0 |
|---|---|
| Name: | 2,4-Dimethyl-3-pentanone |
| Molecular Structure: | |
|
|
|
| Formula: | C7H14O |
| Molecular Weight: | 114.188 |
| Synonyms: | 2,4-Dimethyl-3-pentanone;Diisopropyl ketone;Isobutyrone;Isopropyl ketone;NSC 14662; |
| EINECS: | 209-294-7 |
| Density: | 0.804 g/cm3 |
| Melting Point: | -80 °C |
| Boiling Point: | 127.7 °C at 760 mmHg |
| Flash Point: | 22.1 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 F,  Xn
|
| Risk Codes: | 11-20 |
| Safety: | 9-16-24/25 |
| Transport Information: | UN 1224 |
| PSA: | 17.07000 |
| LogP: | 1.86750 |
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Standards and Recommendations
Specification
The IUPAC name of 2,4-Dimethyl-3-pentanone is 2,4-dimethylpentan-3-one. With the CAS registry number 565-80-0 and EINECS 209-294-7, it is also named as 3-Pentanone, 2,4-dimethyl-. The product's categories are Industrial / Fine Chemicals; Ketone. It is clear colorless to yellow liquid which is insoluble in water. When heated to decomposition it emits acrid smoke and fumes.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.69; (6)ACD/BCF (pH 7.4): 9.69; (7)ACD/KOC (pH 5.5): 176.8; (8)ACD/KOC (pH 7.4): 176.8; (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: 1.4; (14)Molar Refractivity: 34.42 cm3; (15)Molar Volume: 141.9 cm3; (16)Polarizability: 13.64×10-24 cm3; (17)Surface Tension: 22.8 dyne/cm; (18)Density: 0.804 g/cm3; (19)Flash Point: 22.1 °C; (20)Enthalpy of Vaporization: 34.64 kJ/mol; (21)Boiling Point: 127.7 °C at 760 mmHg; (22)Vapour Pressure: 11 mmHg at 25°C.
Preparation of 2,4-Dimethyl-3-pentanone: It can be obtained by isobutyryl chloride and isopropylmagnesium bromide. This reaction needs catalytic agent tris(acetonylacetonate)iron(III) and solvent tetrahydrofuran at ambient temperature. The reaction time is 10 min. The yield is 80%.
Uses of 2,4-Dimethyl-3-pentanone: It is used as extractant for rare metals. And it can react with semicarbazide; hydrochloride to get 2,4-dimethyl-pentan-3-one semicarbazone. This reaction needs reagent NaOAc and solvent water. The yield is 60%.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable by fire, heat and oxidants, so it should be kept away from sources of ignition. And it is harmful by inhalation. People should avoid contact with skin and eyes. Besides, keep container in a well-ventilated place.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(C(C)C)C(C)C
2. InChI:InChI=1/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
3. InChIKey:HXVNBWAKAOHACI-UHFFFAOYAT
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | > 2765ppm/6H (2765ppm) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-1062, | |
| rat | LD50 | oral | 3536mg/kg (3536mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-1062, | |
| rat | LD50 | skin | > 16120mg/kg (16120mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-1062, |