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2,4-Dimethyl-3-pentanone

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Name

2,4-Dimethyl-3-pentanone

EINECS 209-294-7
CAS No. 565-80-0 Density 0.804 g/cm3
PSA 17.07000 LogP 1.86750
Solubility insoluble in water Melting Point -80 °C
Formula C7H14O Boiling Point 127.7 °C at 760 mmHg
Molecular Weight 114.188 Flash Point 22.1 °C
Transport Information UN 1224 Appearance clear colorless to yellow liquid
Safety 9-16-24/25 Risk Codes 11-20
Molecular Structure Molecular Structure of 565-80-0 (2,4-Dimethyl-3-pentanone) Hazard Symbols FlammableF, HarmfulXn
Synonyms

2,4-Dimethyl-3-pentanone;Diisopropyl ketone;Isobutyrone;Isopropyl ketone;NSC 14662;

Article Data 194

2,4-Dimethyl-3-pentanone Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

2,4-Dimethyl-3-pentanone 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%.

2,4-Dimethyl-3-pentanone can be obtained by isobutyryl chloride and isopropylmagnesium bromide

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%.

2,4-Dimethyl-3-pentanone can react with semicarbazide; hydrochloride to get 2,4-dimethyl-pentan-3-one semicarbazone

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,

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