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| CAS No.: | 516-06-3 |
|---|---|
| Name: | DL-Valine |
| Article Data: | 66 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C5H11NO2 |
| Molecular Weight: | 117.148 |
| Synonyms: | Valine, DL- (8CI);(RS)-Valine;DL-Val;DL-a-Aminoisovaleric acid;NSC 9755; |
| EINECS: | 208-220-0 |
| Density: | 1.064 g/cm3 |
| Melting Point: | 283.5 - 285 °C |
| Boiling Point: | 213.642 °C at 760 mmHg |
| Flash Point: | 83.008 °C |
| Solubility: | 68 g/L in water |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 40 |
| Safety: | 22-24/25-36 |
| PSA: | 63.32000 |
| LogP: | 0.75460 |
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Specification
The IUPAC name of DL-Valine is 2-amino-3-methylbutanoic acid. With the CAS registry number 516-06-3, it is also named as 2-Amino-3-methylbutyric acid, DL-. The product's categories are Valine [Val, V]; alpha-Amino Acids; Amino Acids; Biochemistry; Amino Acids. It is white crystalline powder which is soluble in water, insoluble in cold ethanol, ether and acetone. Additionally, this chemical should be sealed in the container, stored in the cool and dry place and avoided direct sunshine. Keep DL-Valine away from fire and heat.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 30.23 cm3; (13)Molar Volume: 110.126 cm3; (14)Polarizability: 11.984×10-24 cm3; (15)Surface Tension: 39.84 dyne/cm; (16)Enthalpy of Vaporization: 49.582 kJ/mol; (17)Vapour Pressure: 0.063 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Exact Mass: 117.078979; (20)MonoIsotopic Mass: 117.078979; (21)Topological Polar Surface Area: 63.3; (22)Complexity: 90.4; (23)Undefined Atom StereoCenter Count: 1.
Preparation: Racemic valine can be obtained by bromination of isovaleric acid followed by amination of the α-bromo derivative.
HO2CCH2CH(CH3)2 + Br2 → HO2CCHBrCH(CH3)2 + HBr
HO2CCHBrCH(CH3)2 + 2 NH3 → HO2CCH(NH2)CH(CH3)2 + NH4Br
And it also can be produced by biosynthesis. It is synthesized in plants via several steps starting from pyruvic acid.
Uses of DL-Valine: It is used in biochemical research and pharmaceutical synthesis. It is also used as nutrient.
When you are using this chemical, please be cautious about it as the following:
It has limited evidence of a carcinogenic effect. So people should not breathe dust and avoid contact with skin and eyes. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)C(C(=O)O)N
2. InChI:InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
3. InChIKey:KZSNJWFQEVHDMF-UHFFFAOYAP
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