HuagongsheHuagongshe Chemistry Print Report · For research reference only
Pentane-1,4-diol
pentane-1,4-diol · 1,4-pentyldiol · 1,4-PENTANEDIOL · Dihydroxypentan · 1,4-Pentanediol 99% · 1,4-Pentanediol,99% · 1,4-Dihydroxypentan · 1,4-Pentanediol - [P94584]
Identifiers & Physical Properties
| CAS No. | 626-95-9 |
|---|---|
| Molecular formula | C5H12O2 |
| Average molar mass | 104.15 g/mol |
| Monoisotopic mass | 104.08372962 g/mol |
| SMILES | CC(O)CCCO |
| InChIKey | GLOBUAZSRIOKLN-UHFFFAOYSA-N |
| PubChem CID | 79083 |
| EC No. | 210-973-5 |
| DTXSID | DTXSID20870727 |
Chemical & Physical Properties
| XLogP | 0 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 37.1 |
| Melting point | 50.86°C (estimate) |
| Boiling point | 72-73 °C/0.03 mmHg (lit.) |
| Density | 0.986 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.447(lit.) |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | Chloroform, Methanol (Sparingly) |
| Physical state | Oil |
| pKa (acidity coefficient) | 15.09±0.20(Predicted) |
| Color | Colourless |
| Henry's law constant | 2.3×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014) |
| Stability | Hygroscopic |
| InChI | InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3 |
| InChIKey | GLOBUAZSRIOKLN-UHFFFAOYSA-N |
| SMILES | C(O)CCC(O)C |
| CAS DataBase Reference | 626-95-9 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P302+P352-P304+P340-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.Not ClassifiedAggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P302+P352-P304+P340-P305+P351+P338 |
Applications & Uses
Uses
1,4-Pentanediol is a useful synthetic intermediate. It was used in the preparation of poly(ortho ester). 1,4-Pentanediol on dehydration in water at 573K yields five-membered ether, 2-methyltetrahydrofuran.
Uses
1,4-Pentanediol was used in the preparation of poly(ortho ester).
General Description
1,4-Pentanediol on dehydration in water at 573K yields five-membered ether, 2-methyltetrahydrofuran.