HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Hexan-3-ol
METHYL N-BUTYL KETONE · Hexan-3-ol · Ethyln-propylcarbinol,mixedisomers · MNBK · 3-Hexanol · Hexanol-(3) · n-Hexanol-3 · CIS3HEXANOL
Identifikatoren & physikalische Daten
| CAS No. | 623-37-0 |
|---|---|
| Summenformel | C6H14O |
| Durchschnittliche Molmasse | 102,17 g/mol |
| Monoisotopische Masse | 102,10446507 g/mol |
| SMILES | CCCC(O)CC |
| InChIKey | ZOCHHNOQQHDWHG-UHFFFAOYSA-N |
| PubChem CID | 12178 |
| ChEMBL | CHEMBL46678 |
| ChEBI | CHEBI:88653 |
| EC No. | 210-790-0 |
| DTXSID | DTXSID70862314 |
| Lokaler Name | Hexan-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 35 |
| Schmelzpunkt | −57 °C(lit.) |
| Siedepunkt | 134-135 °C (lit.) |
| Dichte | 0.820 g/mL at 20 °C 0.819 g/mL at 25 °C (lit.) |
| Dampfdruck | 10 mm Hg ( 39 °C) |
| Brechungsindex | n20/D 1.401(lit.) |
| FEMA | 3351 | 3-HEXANOL |
| Flammpunkt | 95 °F |
| Lagerbedingungen | Flammables area |
| Löslichkeit | Soluble in alcohol.15.84g/L(25 ºC) |
| pKa (Säurekonstante) | 15.31±0.20(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | Characteristicstrong, disagreeable odor resembling acetone. |
| Geruchsart | alcoholic |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 2.8 J/(g·K), at 25℃ |
| JECFA Number | 282 |
| BRN | 1718964 |
| Henry-Konstante | 3.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| InChI | 1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 |
| InChIKey | ZOCHHNOQQHDWHG-UHFFFAOYSA-N |
| SMILES | CCCC(O)CC |
| LogP (Verteilungskoeffizient) | 1.70 |
| CAS Datenbank | 623-37-0(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Hexanol (623-37-0) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 1 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1224 3/PG 3 |
| Zollcode | 29051990 |
| RTECS-Nr. | MP1400000 |
| R-Sätze (R) | 10-48/23-62-67 |
| Toxizität | A colorless liquid used as a solvent, in paints and in the printing industry. It enters the body primarily by inhalation or skin absorption. MBK causes irritation of the skin and mucous membranes and, on continued exposure, peripheral axonopathythe latter is due to its metabolic conversion to 2,5-hexanedione. It is known to potentiate the hepatotoxicity of haloalkanes. |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37-45-24/25 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
3-Hexanol is alcoholic, ethereal, medicinal. May be synthesized by hydroboration of ds-3-hexene; from 3-hexyne; from l-(and 2-) hexenes.
Occurrence
Reported found in lavender and sweet grass oil, as a volatile flavor components in pineapple and in the odorous portion of Vaccinium macrocarpon. Also reported found in apricot, banana, cranberry, lingonberry, black currants, melon, papaya, Parmesan cheese, cooked chicken, cognac, cocoa, soybeans, beans, mushrooms, mango and lemon balm.
Verwenden
It finds it application as a flavoring agent or adjuvant.
Herstellung & Synthese
synthetische
By hydroboration of cis-3-hexene; from 3-hexyne; from 1-(and 2-) hexenes.