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| CAS No.: | 925-54-2 |
|---|---|
| Name: | 2-Methylhexanal |
| Article Data: | 180 |
| Molecular Structure: | |
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| Formula: | C7H14O |
| Molecular Weight: | 114.188 |
| Synonyms: | 2-Formylhexane;2-Methyl-1-hexanal;2-Methylhexaldehyde;2-Methylhexanal;2-Methylhexanaldehyde;a-Methylcapronaldehyde;a-Methylhexanal; |
| EINECS: | 213-118-4 |
| Density: | 0.805 g/cm3 |
| Boiling Point: | 141.2 °C at 760 mmHg |
| Flash Point: | 32.6 °C |
| PSA: | 17.07000 |
| LogP: | 2.01160 |
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Specification
This chemical is called Hexanal, 2-methyl-, and its systematic name is 2-Methylhexanal. With the molecular formula of C7H14O, its molecular weight is 114.19. The CAS registry number of the chemical is 925-54-2.
Other characteristics of Hexanal, 2-methyl- 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): 33.92; (6)ACD/BCF (pH 7.4): 33.92; (7)ACD/KOC (pH 5.5): 433.58; (8)ACD/KOC (pH 7.4): 433.58; (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: 1.403; (14)Molar Refractivity: 34.62 cm3; (15)Molar Volume: 141.7 cm3; (16)Polarizability: 13.72×10-24cm3; (17)Surface Tension: 24.9 dyne/cm; (18)Density: 0.805 g/cm3; (19)Flash Point: 32.6 °C; (20)Enthalpy of Vaporization: 37.84 kJ/mol; (21)Boiling Point: 141.2 °C at 760 mmHg; (22)Vapour Pressure: 5.92 mmHg at 25°C.
Production method of this chemical: The Hexanal, 2-methyl- could be obtained by the reactants of Hex-1-ene and Carbon monoxide. This reaction needs the reagents of H2, acacRh(CO)2 on Polyorganosiloxane, and the solvent of Xylene. In addition, this reaction should be taken at the temperature of 120 °C, under the reaction pressure 45600 Pa.
Uses of this chemical: The Hexanal, 2-methyl- could react with 1-Bromo-octane, and obtain the 5-Methyl-6-tetradecanol. This reaction needs the reagent of Metallic magnesium, and the solvent of Diethyl ether. The yield is 34 %. In addition, this reaction should be taken for 1 hour at heated condition.
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You can still convert the following datas into molecular structure:
1.SMILES: O=CC(C)CCCC
2.InChI: InChI=1/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3
3.InChIKey: BHVGMUDWABJNRC-UHFFFAOYAZ
4.Std. InChI: InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3
5.Std. InChIKey: BHVGMUDWABJNRC-UHFFFAOYSA-N