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Pentan-3-ol
Pentan-3-ol · Pentanol-3 · DIETHYL CARBINOL · diethylcarbinol(3-pentanol) · 3-PENTANOL · (C2H5)2CHOH · Pentane-3-ol · 3-Pentanol>so-Amylalcohol
Identifikatoren & physikalische Daten
| CAS No. | 584-02-1 |
|---|---|
| Summenformel | C5H12O |
| Durchschnittliche Molmasse | 88,15 g/mol |
| Monoisotopische Masse | 88,088815 g/mol |
| SMILES | CCC(O)CC |
| InChIKey | AQIXEPGDORPWBJ-UHFFFAOYSA-N |
| PubChem CID | 11428 |
| ChEMBL | CHEMBL47100 |
| ChEBI | CHEBI:77519 |
| EC No. | 209-526-7 |
| DTXSID | DTXSID8060400 |
| Lokaler Name | Pentan-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 23,1 |
| Stoffklassen | Flammable agents - 2nd degree |
| Solvents | Solvents -> Alcohols (<C12) |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.21 |
| Dichte | Relative density (water = 1): 0.80.815 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 8.13 mm²/s at 20 °C |
| Löslichkeit | Solubility in water, g/100ml at 30 °C: 5.5 (moderate)Soluble in acetone, benzene, ethanol and diethyl ether.5.5 g/100 mL (30 ºC) |
| Flammpunkt | 30 °C c.c.105 °F |
| Siedepunkt | 116 °C114-115 °C/749 mmHg (lit.) |
| Schmelzpunkt | -8 °C-75 °C |
| Dampfdichte | Relative vapor density (air = 1): 3 |
| Dampfdruck | 11.69 hPa (25 °C) |
| Brechungsindex | n20/D 1.410(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 15.31±0.20(Predicted) |
| Farbe | Clear colorless |
| Geruch | at 0.10 % in propylene glycol. sweet herbal oily nutty |
| Geruchsart | herbal |
| Explosionsgrenze | 1.2-8%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 2.72 J/(g·K), at 25℃ |
| Merck | 14,7120 |
| BRN | 1730964 |
| Henry-Konstante | 6.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 17.0(20℃) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 |
| InChIKey | AQIXEPGDORPWBJ-UHFFFAOYSA-N |
| SMILES | CCC(O)CC |
| LogP (Verteilungskoeffizient) | 1.210 |
| CAS Datenbank | 584-02-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Pentanol(584-02-1) |
| EPA chemische Informationen | 3-Pentanol (584-02-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Chemical: 3-PentanolCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Pentanol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Brandgefahren | Flammable. Heating will cause rise in pressure with risk of bursting. Above 30 °C explosive vapour/air mixtures may be formed. |
| Gefahrenübersicht | An irritant and narcotic[Merck Index] A skin, eye, and respiratory tract irritantingestion can lead to aspiration into lungs resulting in chemical pneumonitisMay have CNS effects causing unconsciousnessCan be absorbed through skin[ICSC] An irritantHarmful by inhalation[Alfa Aesar MSDS] |
| EG-Einstufung | Symbol: XnR: 10-20-37/38S: (1/2)-36/37-46 |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: III |
| Chemical Dangers |
Anwendungen & Verwendung
Verwenden
3-Pentanol is widely used as a flavoring agent. It is biogenic oxygenated volatile organic compound (BOVOC) and is used as a reagent in the synthesis of pure bromopentanes for infrared standards.