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Sigma-Aldrich 1,3-Butanediol for synthesis
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Specifications:
| Storage Temperature | Room Temperature | ||
| Product Type | Laboratory Chemical | Forms | Liquid |
| Product Brand | Sigma-Aldrich | ||
| Product Grade | Analytical grade | Formula | CH₃CH(OH)CH₂CH₂OH |
1,3-Butanediol is a versatile diol compound widely used in chemical synthesis, material science, and biochemical applications. Known for its high purity and miscibility, it is a key reagent for deep eutectic solvent (DES) formation and polymer synthesis.
Chemical and Physical Properties
| Property | Value |
|---|---|
| Linear Formula | CH₃CH(OH)CH₂CH₂OH |
| CAS Number | 107-88-0 |
| Molecular Weight | 90.12 g/mol |
| Beilstein Registry | 1731276 |
| EC Index Number | 203-529-7 |
| MDL Number | MFCD00004554 |
| UNSPSC Code | 12352104 |
| NACRES | NA.22 |
Physical Characteristics
| Property | Value |
|---|---|
| Assay | ≥ 99% (GC, area%) |
| Form | Liquid |
| Density | 1.005 g/mL at 25 °C (lit.) |
| Boiling Point (bp) | 203–204 °C (lit.) |
| Melting Point (mp) | −57 °C |
| Refractive Index | n20/D 1.44 (lit.) |
| Vapor Density | 3.1 (20 °C, vs air) |
| Vapor Pressure | 0.06 mmHg at 20 °C |
| Flash Point | 115 °C |
| Explosive Limit | 1.9–12.6% (v/v) |
| pH | 6.1 (20 °C, 500 g/L in H₂O) |
| Solubility | Miscible (>500 g/L) |
Safety and Toxicity
| Property | Value |
|---|---|
| Autoignition Temp. | 741 °F |
| LD50, Oral (Rat) | 18,610 mg/kg |
| LD50, Skin (Rabbit) | >20,000 mg/kg |
Molecular Structure
- SMILES String: CC(O)CCO
- InChI: 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
- InChI Key: PUPZLCDOIYMWBV-UHFFFAOYSA-N
Applications
- Process Design and Deep Eutectic Solvents (DES):
- Used as a hydrogen bond donor (HBD) in DES formation.
- Enhances efficiency in pretreatment processes for biomass, such as nanocellulose production (e.g., palm bunch pretreatment studies).
- Biochemical Synthesis:
- Precursor in polymer and resin production.
- Utilized in the preparation of bio-based materials.
- Thermal Stability Studies:
- Applied in formulations requiring thermal and pH stability, such as emulsions and dispersions.
- Material Science:
- Plays a role in the synthesis of polyurethanes and other specialty materials.
- Industrial Solvent:
- Excellent miscibility makes it ideal for aqueous and organic solvent systems.
Key Benefits
| Feature | Benefit |
|---|---|
| High Purity | Ensures reliable and reproducible results in research and industry. |
| Versatility | Suitable for diverse applications including DES, polymers, and solvents. |
| Stability | Offers wide pH tolerance and thermal stability. |
| Miscibility | Highly soluble in water and organic solvents, enhancing its utility. |
Storage and Handling
- Storage Temperature: 2–30 °C.
- Precautions: Handle with appropriate personal protective equipment. Avoid inhalation and skin contact.
- Disposal: Dispose of in accordance with local, regional, and national regulations.
Analysis Notes
- Assay (GC): ≥ 99.0%.
- Density: 1.003–1.005 g/mL at 20 °C.
- Water Content (K.F.): ≤ 0.50%.
- Identity (IR): Passes test.
References
- Sonyeam et al. (2024): Process optimization for DES pretreatment of palm bunches for nanocellulose production.
- Application in solvent systems and material science.
Sigma-Aldrich 1,3-Butanediol for synthesis is a high-quality diol offering unmatched versatility and performance for chemical synthesis, materials science, and biochemical applications.
- Pack Size: 1L 25kg