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| CAS No.: | 541-46-8 |
|---|---|
| Name: | ISOVALERAMIDE |
| Molecular Structure: | |
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| Formula: | C5H11NO |
| Molecular Weight: | 101.148 |
| Synonyms: | Isovaleramide(6CI,7CI,8CI);3-Methylbutanamide;3-Methylbutyramide;Isopentanamide;Isovaleric acid amide;NPS 1776;NSC 402555;b-Methylbutyramide; |
| EINECS: | 208-781-1 |
| Density: | 0.901g/cm3 |
| Melting Point: | 135 °C |
| Boiling Point: | 232 °C at 760 mmHg |
| Flash Point: | 94.1 °C |
| Hazard Symbols: |
 Xi
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| Safety: | 22-24/25 |
| PSA: | 43.09000 |
| LogP: | 1.21810 |
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Specification
The Isovaleramide is an organic compound with the formula C5H11NO. The IUPAC name of this chemical is 3-methylbutanamide. With the CAS registry number 541-46-8, it is also named as Butanamide, 3-methyl-. The product's classification code are Anxiolytic, anticonvulsant, antispastic, antimigraine, mood stabilizer and analgesic; Drug / Therapeutic Agent. Besides, it acts as a mild anxiolytic at lower doses and as a mild sedative at higher dosages. Isovaleramide has been shown to be non-cytotoxic and does not act as a CNS stimulant, which should be stored in a cool, dry, ventilated place. When you are using it, do not breathe dust and avoid contact with skin and eyes.
Physical properties about Isovaleramide are: (1)ACD/LogP: 0.18; (2)ACD/LogD (pH 5.5): 0.18; (3)ACD/LogD (pH 7.4): 0.18; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.69; (7)ACD/KOC (pH 7.4): 29.69; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 20.31 Å2; (12)Index of Refraction: 1.425; (13)Molar Refractivity: 28.73 cm3; (14)Molar Volume: 112.2 cm3; (15)Polarizability: 11.39×10-24cm3; (16)Surface Tension: 29.9 dyne/cm; (17)Density: 0.901 g/cm3; (18)Flash Point: 94.1 °C; (19)Enthalpy of Vaporization: 46.87 kJ/mol; (20)Boiling Point: 232 °C at 760 mmHg; (21)Vapour Pressure: 0.0605 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-butyronitrile. This reaction will need Na2S*9H2O and solvent ethanol, H2O. The reaction time is 3 hours with reaction temperature of 80 °C. The yield is about 30%.
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Uses of Isovaleramide: it can be used to produce (3-methyl-butyrylamino)-phenyl-acetic acid methyl ester at ambient temperature. It will need catalyst rhodium(II) acetate and solvent CH2Cl2 with reaction time of 24 hours. The yield is about 83%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CC(C)C
(2)InChI: InChI=1/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
(3)InChIKey: SANOUVWGPVYVAV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
(5)Std. InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 400mg/kg (400mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 453, 1975. |