4-methylvaleraldehyde

Reported in EPA TSCA Inventory.

This chemical is called 4-Methylpentanal, and it's also named as Isocaproaldehyde. With the molecular formula of C₆H₁₂O, its molecular weight is 100.18. The CAS registry number is 1119-16-0. In addition, this chemical should be sealed in the ventilated and dry place, away from oxides, fire and high temperature. It's used in making powder, dry sand, carbon dioxide, foam, fire extinguishing agent 1211.

Other characteristics of the 4-Methylpentanal can be summarised as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.38; (6)ACD/BCF (pH 7.4): 13.38; (7)ACD/KOC (pH 5.5): 222.85; (8)ACD/KOC (pH 7.4): 222.85; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.394; (14)Molar Refractivity: 29.99 cm³; (15)Molar Volume: 125.2 cm³; (16)Polarizability: 11.88×10^-24cm³; (17)Surface Tension: 23.9 dyne/cm; (18)Density: 0.799 g/cm³; (19)Flash Point: 17.8 °C; (20)Enthalpy of Vaporization: 35.63 kJ/mol; (21)Boiling Point: 118.1 °C at 760 mmHg; (22)Vapour Pressure: 16.9 mmHg at 25°C.

Production method of this chemical: The 4-Methylpentanal could be obtained by the reactant of 4-(4-methyl-pent-1-enyl)-morpholine. This reaction needs the reagent of 0.1N aq. HCl, and the solvent of tetrahydrofuran. The yield is 79 %. In addition, this reaction should be taken for 5 hours at the ambient temperature.

Uses of this chemical: The 4-Methylpentanal could react with morpholine, and obtain the 4-(4-methyl-pent-1-enyl)-morpholine. This reaction needs the reagent of potassium carbonate. The yield is 65 %. In addition, this reaction should be taken for 8 hours at the ambient temperature.



You can still convert the following datas into molecular structure:
1.SMILES: O=CCCC(C)C
2.InChI: InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
3.InChIKey: JGEGJYXHCFUMJF-UHFFFAOYA

The toxicity data is as follows: