HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Hydroxy-2,2-dimethylpropionaldehyde
2,2-Dimethyl-3-hydroxypropionaldehyde · HYDROXYPIVALDEHYDE · pentaaldol · 3-Hydroxypivalaldehyde · Propanal, 3-hydroxy-2,2-dimethyl- · pentaldol · hydroxypivalaldehyde · Mainlydiscontinueddimer
Identifiers & Physical Properties
| CAS No. | 31091-91-5 |
|---|---|
| Molecular formula | C5H10O2 |
| Average molar mass | 102.13 g/mol |
| Monoisotopic mass | 102.06807956 g/mol |
| SMILES | CC(C)(C=O)CO |
| InChIKey | JJMOMMLADQPZNY-UHFFFAOYSA-N |
| PubChem CID | 11699 |
| EC No. | 209-895-4 |
| DTXSID | DTXSID9027231 |
Chemical & Physical Properties
| XLogP | -0.1 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 66.5 |
| Chemical classes | Other Classes -> Aldehydes |
| Physical Description | Liquidmp = 30-33 deg C[MSDSonline] |
| Melting point | 30-33 °C |
| Boiling point | 131.45°C (rough estimate) |
| Density | 0.9571 (rough estimate) |
| Refractive index | 1.5000 (estimate) |
| Storage conditions | Inert atmosphere,Store in freezer, under -20°C |
| Solubility | Chloroform (Slightly), DMSO, Methanol (Slightly), Water (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 14.25±0.10(Predicted) |
| Color | White to Off-White |
| InChI | InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3 |
| InChIKey | JJMOMMLADQPZNY-UHFFFAOYSA-N |
| SMILES | C(=O)C(C)(C)CO |
| FDA UNII | 6DK0IR9LLR |
| NIST Chemistry Reference | 2,2-Dimethyl-3-hydroxypropionaldehyde(597-31-9) |
| EPA Substance Registry System | Propanal, 3-hydroxy-2,2-dimethyl- (597-31-9) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| TSCA inventory status | TSCA listed |
| Customs code | 2912490090 |
| Hazardous substances data | 597-31-9(Hazardous Substances Data) |
Safety & Regulations
| GHS classification | WarningH319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | Causes general anesthesia in lethal-dose studies of rats (oral and intraperitoneal routes)[RTECS] An eye irritant[MSDSonline] |
| Hazard Classes and Categories | Eye Irrit. 2A (97.7%) |
| Adverse effects | Neurotoxin - Other CNS neurotoxin |
| TSCA inventory status | TSCA listed |
| Customs code | 2912490090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Hazardous substances data | 597-31-9(Hazardous Substances Data) |
Applications & Uses
Uses
3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.