Acetamide, N-(3-methylbutyl)- CAS NO.13434-12-3

The Acetamide, N-(3-methylbutyl)- is an organic compound with the formula C₇H₁₅NO. The IUPAC name of this chemical is N-(3-methylbutyl)acetamide. With the CAS registry number 13434-12-3, it is also named as N-(iso-Pentyl)acetamide.

Physical properties about Acetamide, N-(3-methylbutyl)- are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 2.8; (5)ACD/BCF (pH 7.4): 2.8; (6)ACD/KOC (pH 5.5): 72.77; (7)ACD/KOC (pH 7.4): 72.77; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 20.31 Å²; (12)Index of Refraction: 1.42; (13)Molar Refractivity: 38.06 cm³; (14)Molar Volume: 150.3 cm³; (15)Polarizability: 15.08×10^-24cm³; (16)Surface Tension: 26.4 dyne/cm; (17)Density: 0.859 g/cm³; (18)Flash Point: 116.4 °C; (19)Enthalpy of Vaporization: 45.35 kJ/mol; (20)Boiling Point: 217.1 °C at 760 mmHg; (21)Vapour Pressure: 0.135 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-butylamine and acetic acid butyl ester. This reaction will need reagent DIBAL-H and solvent toluene, tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 94%.

Uses of Acetamide, N-(3-methylbutyl)-: it can be used to produce N-(3-fluoro-3-methyl-butyl)-acetamide at temperature of -30 °C. It will need reagent HF, SbF₅, CCl₄ with reaction time of 20 min. The yield is about 55%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCC(C)C)C
(2)InChI: InChI=1/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) 
(3)InChIKey: XWDCLPNMPBQWCW-UHFFFAOYAI 
(4)Std. InChI: InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) 
(5)Std. InChIKey: XWDCLPNMPBQWCW-UHFFFAOYSA-N

The Acetamide, N-(3-methylbutyl)- is an organic compound with the formula C₇H₁₅NO. The IUPAC name of this chemical is N-(3-methylbutyl)acetamide. With the CAS registry number 13434-12-3, it is also named as N-(iso-Pentyl)acetamide.

Physical properties about Acetamide, N-(3-methylbutyl)- are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 2.8; (5)ACD/BCF (pH 7.4): 2.8; (6)ACD/KOC (pH 5.5): 72.77; (7)ACD/KOC (pH 7.4): 72.77; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 20.31 Å²; (12)Index of Refraction: 1.42; (13)Molar Refractivity: 38.06 cm³; (14)Molar Volume: 150.3 cm³; (15)Polarizability: 15.08×10^-24cm³; (16)Surface Tension: 26.4 dyne/cm; (17)Density: 0.859 g/cm³; (18)Flash Point: 116.4 °C; (19)Enthalpy of Vaporization: 45.35 kJ/mol; (20)Boiling Point: 217.1 °C at 760 mmHg; (21)Vapour Pressure: 0.135 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-butylamine and acetic acid butyl ester. This reaction will need reagent DIBAL-H and solvent toluene, tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 94%.

Uses of Acetamide, N-(3-methylbutyl)-: it can be used to produce N-(3-fluoro-3-methyl-butyl)-acetamide at temperature of -30 °C. It will need reagent HF, SbF₅, CCl₄ with reaction time of 20 min. The yield is about 55%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCC(C)C)C
(2)InChI: InChI=1/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) 
(3)InChIKey: XWDCLPNMPBQWCW-UHFFFAOYAI 
(4)Std. InChI: InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) 
(5)Std. InChIKey: XWDCLPNMPBQWCW-UHFFFAOYSA-N