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| CAS No.: | 2371-19-9 |
|---|---|
| Name: | 3-METHYL-2-HEPTANONE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C8H16O |
| Molecular Weight: | 128.214 |
| Synonyms: | 3-Methyl-2-heptanone;NSC 66573; |
| EINECS: | 219-142-1 |
| Density: | 0.811 g/cm3 |
| Melting Point: | -32.24°C (estimate) |
| Boiling Point: | 167 °C at 760mmHg |
| Flash Point: | 44.6 °C |
| PSA: | 17.07000 |
| LogP: | 2.40170 |
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Specification
This chemical is called 2-Heptanone, 3-methyl-, and its systematic name is 3-methylheptan-2-one. With the molecular formula of C8H16O, its molecular weight is 128.21. The CAS registry number of this chemical is 2371-19-9.
Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.87; (6)ACD/BCF (pH 7.4): 33.87; (7)ACD/KOC (pH 5.5): 433.13; (8)ACD/KOC (pH 7.4): 433.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.409; (14)Molar Refractivity: 39.1 cm3; (15)Molar Volume: 158 cm3; (16)Polarizability: 15.5×10-24 cm3; (17)Surface Tension: 24.8 dyne/cm; (18)Density: 0.811 g/cm3; (19)Flash Point: 44.6 °C; (20)Enthalpy of Vaporization: 40.35 kJ/mol; (21)Boiling Point: 167 °C at 760 mmHg; (22)Vapour Pressure: 1.74 mmHg at 25 °C.
Production method of this chemical: The 2-Heptanone, 3-methyl- could be obtained by the reactant of 3-methyl-heptan-2-ol. This reaction needs the reagents of sodium, dichromate and the diluted sulfuric acid. In addition, the suitable temperature of this reaction should be lower than 50 °C.
Uses of this chemical: The 2-Heptanone, 3-methyl- could react with benzaldehyde, and obtain the 1-phenyl-4-methyl-1-octen-3-one. The yield of the reaction is 64 %.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)C(C)CCCC
2.InChI: InChI=1/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3
3.InChIKey: UHRZLJZZZDOHEX-UHFFFAOYAE
4.Std. InChI: InChI=1S/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3
5.Std. InChIKey: UHRZLJZZZDOHEX-UHFFFAOYSA-N