HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,2,4-Butanetriol
butane-1,2,4-triol · (±)-1,2,4-Butanetriol · Q2YQ1Q · triol124 · NSC 60197 · Triol 124 · 4-Butanetriol · Butanetriol,97%
Identifiers & Physical Properties
| CAS No. | 3068-00-6 |
|---|---|
| Molecular formula | C4H10O3 |
| Average molar mass | 106.12 g/mol |
| Monoisotopic mass | 106.06299418 g/mol |
| SMILES | OCCC(O)CO |
| InChIKey | ARXKVVRQIIOZGF-UHFFFAOYSA-N |
| PubChem CID | 18302 |
| ChEMBL | CHEMBL1356759 |
| ChEBI | CHEBI:88063 |
| EC No. | 221-323-5 |
| DTXSID | DTXSID8044416 |
Chemical & Physical Properties
| XLogP | -1.4 |
|---|---|
| Topological polar surface area | 60.7 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 37.9 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | LiquidColorless to yellow liquid, miscible in water[MSDSonline] |
| Melting point | -20°C |
| Boiling point | 190-191 °C18 mm Hg(lit.) |
| Density | 1.19 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.473(lit.) |
| Flash point | 188°C |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | DMSO, Water |
| Physical state | Oil |
| pKa (acidity coefficient) | 14.02±0.20(Predicted) |
| Color | Clear Colourless |
| Sensitivity | Hygroscopic |
| BRN | 1733456 |
| Henry's law constant | 7.1×105 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 |
| InChIKey | ARXKVVRQIIOZGF-UHFFFAOYSA-N |
| SMILES | OCCC(O)CO |
| CAS DataBase Reference | 3068-00-6(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | NK798C370H |
| NIST Chemistry Reference | HOCH2CH(OH)CH2CH2OH(3068-00-6) |
| EPA Substance Registry System | 1,2,4-Butanetriol (3068-00-6) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 1 |
| RTECS number | EK7176000 |
| TSCA inventory status | TSCA listed |
| Customs code | 29054990 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 1.1% (1 of 92) of reports.WarningH315 (98.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | 1,2,4-Butanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Butanetriol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)1,2,4-Butanetriol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.9%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 1 |
| TSCA inventory status | TSCA listed |
| RTECS number | EK7176000 |
| Customs code | 29054990 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36 |
| Storage class | 10 - Combustible liquids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
1,2,4-Butanetriol was used as starting reagent during the synthesis of a series of quaternary ammonium lipids. It was also used in the synthesis of (-)-γ-amino-8-hydroxy butyric acid (GABOB), antiepileptic and hypotensive drug.