HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Hydroxyisobutyric acid
3-hydroxyisobutyric acid · beta-Hydroxyisobutyric acid · DL-3-Hydroxyisobutyric Acid · rac 3-Hydroxyisobutyric Acid · (S)-3-Hydroxyisobutyric acid · 2-(Hydroxymethyl)propionic Acid · 2-Methyl-3-hydroxypropionic Acid · 2-Methyl-3-hydroxypropanoic Acid
Identifiers & Physical Properties
| CAS No. | 2068-83-9 |
|---|---|
| Molecular formula | C4H8O3 |
| Average molar mass | 104.1 g/mol |
| Monoisotopic mass | 104.04734411 g/mol |
| SMILES | CC(CO)C(=O)O |
| InChIKey | DBXBTMSZEOQQDU-UHFFFAOYSA-N |
| PubChem CID | 87 |
| ChEBI | CHEBI:18064 |
| EC No. | 819-819-7 |
| DTXSID | DTXSID20862824 |
Chemical & Physical Properties
| XLogP | -0.4 |
|---|---|
| Topological polar surface area | 57.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 69 |
| Boiling point | 252.9±23.0 °C(Predicted) |
| Density | 1.195±0.06 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Physical state | Liquid |
| pKa (acidity coefficient) | 4.46±0.10(Predicted) |
| Color | Colorless to light yellow |
| Solubility | Water: 50 mg/mL (480.31 mM) |
| FDA UNII | K75C8JDF5W |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362 |
Applications & Uses
Uses
rac 3-Hydroxyisobutyric Acid is a metabolite of 3-Hydroxyisobutyrate dehydrogenase.