HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Hydroxy-2-pentanone
5-HYDROXYPENTAN-2-ONE · 5-HYDROXY-2-PENTANONE · 2-Pentanone, 5-hydroxy- · Hydroxypentanone · 3-Acetylpropanol · Acetopropyl alcohol · -Acetopropanol · 3-Acetopropanol
Identifiers & Physical Properties
| CAS No. | 1071-73-4 |
|---|---|
| Molecular formula | C5H10O2 |
| Average molar mass | 102.13 g/mol |
| Monoisotopic mass | 102.06807956 g/mol |
| SMILES | CC(=O)CCCO |
| InChIKey | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
| PubChem CID | 14066 |
| ChEBI | CHEBI:195472 |
| EC No. | 213-994-8 |
| DTXSID | DTXSID30147917 |
Chemical & Physical Properties
| XLogP | -0.4 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 59 |
| Physical Description | Colorless liquid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 687 |
| Melting point | 2.5°C (estimate) |
| Boiling point | 144-145 °C/100 mmHg (lit.) |
| Density | 1.007 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.437(lit.) |
| Flash point | 200 °F |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 14.89±0.10(Predicted) |
| Physical state | Liquid |
| Color | Colorless to Light yellow to Light orange |
| InChI | InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 |
| InChIKey | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
| SMILES | CC(=O)CCCO |
| LogP (partition coefficient) | -0.570 (est) |
| CAS DataBase Reference | 1071-73-4(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| NIST Chemistry Reference | 2-Pentanone, 5-hydroxy-(1071-73-4) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H227 |
| GHS precautionary statements | P210-P280-P370+P378-P403+P235-P501 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 37/39-26 |
| Water hazard class (WGK) | 2 |
| RTECS number | UA4600000 |
| Customs code | 29144000 |
| Storage class | 10 - Combustible liquids |
| Toxicity | LD50 orl-rat: 6400 mg/k TNICS* 13,118,73 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 97.3% (72 of 74) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 72 of 74 companies (only 2.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 74 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 72 of 74 reports by companies.There is 1 notification provided by 2 of 74 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazards summary | Causes diffuse hepatitis and somnolence in oral lethal-dose studies of miceCauses abnormal liver function tests, changes in recordings from peripheral motor nerve, weight loss, degenerative changes to brain, and optic nerve neuropathy in repeated-dose inhalation studies of rats[RTECS] May cause irritation[Sigma-Aldrich MSDS] See Diacetone alcohol. |
| Hazard Classes and Categories | Not Classified |
| Adverse effects | Neurotoxin - Acute solvent syndromeOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Toxicity Data | LC (rat) > 2,000 mg/m3/4hr |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 2 |
| RTECS number | UA4600000 |
| Customs code | 29144000 |
| Toxicity | LD50 orl-rat: 6400 mg/k TNICS* 13,118,73 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 37/39-26 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H227 |
| GHS precautionary statements | P210-P280-P370+P378-P403+P235-P501 |
Applications & Uses
Uses
3-Acetopropanol is a substrate for alcohol dehydrogenase and is an intermediate in the synthesis of Didesethyl Chloroquine (D440960), a metabolite of Chloroquine.