1,4-Butanediol
BDO · Butanediol · BUTANE-1,4-DIOL · TETRAMETHYLENE GLYCOL · 1,4-BUTYLENE GLYCOL · 1,4-Butandiol · 1,4-BD · 1,4-Butylene
Identifiers & Physical Properties
| CAS No. | 110-63-4 |
|---|---|
| Molecular formula | C4H10O2 |
| Average molar mass | 90.12 g/mol |
| Monoisotopic mass | 90.06807956 g/mol |
| SMILES | OCCCCO |
| InChIKey | WERYXYBDKMZEQL-UHFFFAOYSA-N |
| PubChem CID | 8064 |
| ChEMBL | CHEMBL171623 |
| ChEBI | CHEBI:41189 |
| EC No. | 203-786-5 |
| DTXSID | DTXSID2024666 |
Chemical & Physical Properties
| XLogP | -0.8 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 17 |
| Melting point | 16 °C (lit.) |
| Boiling point | 230 °C (lit.) |
| Density | 1.017 g/mL at 25 °C (lit.) |
| Vapor density | 3.1 (vs air) |
| Vapor pressure | <0.1 hPa (20 °C) |
| Refractive index | n20/D 1.445(lit.) |
| Flash point | 135 °C |
| Storage conditions | Store below +30°C. |
| Physical state | Liquid |
| pKa (acidity coefficient) | 14.73±0.10(Predicted) |
| Color | Clear colorless |
| Odor | Odorless |
| pH | 7-8 (500g/l, H2O, 20℃) |
| Explosive limits | 1.95-18.3%(V) |
| Viscosity | 83.2mm2/s |
| Solubility | Miscible |
| Specific heat capacity | Cp(liquid): 2.22 J/(g·K), at 25℃ |
| Sensitivity | Hygroscopic |
| BRN | 1633445 |
| Henry's law constant | 3.5×104 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| Dielectric constant | 30.0(30℃) |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents, mineral acids, acid chlorides, acid anhydrides. |
| Cosmetics Ingredients Functions | SOLVENT |
| Cosmetic Ingredient Review (CIR) | 1,4-Butanediol (110-63-4) |
| InChI | 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |
| InChIKey | WERYXYBDKMZEQL-UHFFFAOYSA-N |
| SMILES | OCCCCO |
| LogP (partition coefficient) | -0.88 at 25℃ |
| Surface tension | 45.33mN/m at 298.15K |
| Indirect Additives used in Food Contact Substances | 1,4-BUTYLENE GLYCOL |
| CAS DataBase Reference | 110-63-4(CAS DataBase Reference) |
| FDA 21 CFR | 175.105177.1500177.1630177.1660177.1680177.2600 |
| EWG's Food Scores | 1 |
| FDA UNII | 7XOO2LE6G3 |
| NIST Chemistry Reference | 1,4-Butanediol(110-63-4) |
| EPA Substance Registry System | 1,4-Butanediol (110-63-4) |
| Cosmetics Info | Butylene Glycol |
| UNSPSC Code | 12352104 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H336 |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P304+P340+P312 |
| Target organs | Central nervous system |
| Hazard symbols | Xn |
| Risk statements (R) | 22-67 |
| Safety statements (S) | 36-23-24/25 |
| Water hazard class (WGK) | 1 |
| RTECS number | EK0525000 |
| Autoignition temperature | 698 °F |
| TSCA inventory status | TSCA listed |
| Customs code | 29053980 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Acute Tox. 4 OralSTOT SE 3 |
| Hazardous substances data | 110-63-4(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: 1525 mg/kg LD50 dermal Rabbit > 2000 mg/kg |
| REACH registrations | Active |
Safety & Regulations
| Water hazard class (WGK) | 1 |
|---|---|
| TSCA inventory status | TSCA listed |
| RTECS number | EK0525000 |
| Customs code | 29053980 |
| Toxicity | LD50 orally in Rabbit: 1525 mg/kg LD50 dermal Rabbit > 2000 mg/kg |
| Risk statements (R) | 22-67 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 36-23-24/25 |
| Storage class | 10 - Combustible liquids |
| Target organs | Central nervous system |
| GHS hazard statements | H302-H336 |
| REACH registrations | Active |
| Hazard class | Acute Tox. 4 OralSTOT SE 3 |
| Autoignition temperature | 698 °F |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P304+P340+P312 |
| Hazardous substances data | 110-63-4(Hazardous Substances Data) |
Applications & Uses
Uses
Butanediol and its derivatives is used in a broad spectrum of applications in the chemical industry; amongst others in the manufacturing of technical plastics, polyurethanes, solvents, electronic chemicals and elastic fibres. 1,4-Butanediol is used in the synthesis of epothilones, a new class of cancer drugs. Also used in the stereoselective synthesis of (-)-Brevisamide. 1,4-Butanediol's largest use is within tetrahydrofuran (THF) production, used to make polytetramethylene ether glycol, which goes mainly into spandex fibers, urethane elastomers, and copolyester ethers. It is commonly used as a solvent in the chemical industry to manufacture gamma-butyrolactone and elastic fibers like spandex. It is used as a cross-linking agent for thermoplastic urethanes, polyester plasticizers, paints and coatings. It undergoes dehydration in the presence of phosphoric acid yielded teterahydrofuran, which is an important solvent used for various applications. It acts an intermediate and is used to manufacture polytetramethylene ether glycol (PTMEG), polybutylene terephthalate (PBT) and polyurethane (PU). It finds application as an industrial cleaner and a glue remover. 1,4-butanediol is also used as a plasticiser (e.g. in polyesters and cellulosics), as a carrier solvent in printing ink, a cleaning agent, an adhesive (in leather, plastics, polyester laminates and polyurethane footwear), in agricultural and veterinary chemicals and in coatings (in paints, varnishes and films).
Uses
butylene glycol is a solvent with good antimicrobial action. It enhances the preservative activity of parabens. Butylene glycol also serves as a humectant and viscosity controller, and to mask odor.
Uses
1,4-Butanediol is used to produce polybutyleneterephthalate, a thermoplastic polyester;and in making tetrahydrofuran, butyrolactones,and polymeric plasticizers.
General Description
Odorless colorless liquid or solid (depending upon temperature).