HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(Methylthio)hexan-1-ol
3-(METHYLTHIO)HEXANOL · FEMA 3438 · UNII:CFU4A74TQT · 3-(methylthio)-1-hexano · 3-(METHYLTHIO)-1-HEXANOL · 3-(METHYLTHIO)HEXAN-1-OL · 3-(METHYLMERCAPTO)HEXANOL · 3-METHYLMERCAPTO-1-HEXANOL
Identifikatoren & physikalische Daten
| CAS No. | 51755-66-9 |
|---|---|
| Summenformel | C7H16OS |
| Durchschnittliche Molmasse | 148,27 g/mol |
| Monoisotopische Masse | 148,0921863 g/mol |
| SMILES | CCCC(CCO)SC |
| InChIKey | JSASXSHMJYRPCM-UHFFFAOYSA-N |
| PubChem CID | 65413 |
| EC No. | 257-380-8 |
| DTXSID | DTXSID10866215 |
| Lokaler Name | 3-(Methylthio)hexan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 56,9 |
| Duftstoffe | Fragrance Ingredient (3-(Methylthio)-1-hexanol) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.964-0.974 (20 °C)0.966 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water(in ethanol) |
| Siedepunkt | 140-145 °C130 °C (30 mm Hg)61-62 °C (10 mm Hg)61-62 °C10 mm Hg(lit.) |
| Brechungsindex | 1.474-1.489n20/D 1.4759(lit.) |
| Physical Description | colourless liquid with sulfurous onion, garlic green vegetable odour |
| FEMA | 3438 | 3-(METHYLTHIO)-1-HEXANOL |
| Flammpunkt | 226 °F |
| pKa (Säurekonstante) | 14.90±0.10(Predicted) |
| Geruch | at 0.10 % in propylene glycol. sulfurous metallic green leafy vegetable |
| Geruchsart | sulfurous |
| Biologische Quelle | synthetic |
| JECFA Number | 463 |
| Hauptanwendungen | flavors and fragrances |
| InChI | InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 |
| InChIKey | JSASXSHMJYRPCM-UHFFFAOYSA-N |
| SMILES | C(O)CC(SC)CCC |
| LogP (Verteilungskoeffizient) | 1.81 |
| CAS Datenbank | 51755-66-9(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Methylthio-1-hexanol(51755-66-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.8% (27 of 1475) of reports.WarningH315 (91.1%): Causes skin irritation [Warning Skin corrosion/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)Aggregated GHS information provided per 1475 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Hexanol, 3-(methylthio)-Regulation (EC) No 1831/2003 (amended)1-Hexanol, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Hexanol, 3-(methylthio)-: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (91.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309099 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | 9Eye Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
3-(Methylthio)-l-hexanol has a green, vegetable odor.
Occurrence
Reported found in passion fruit and jackfrui
Verwenden
3-(Methylthio)-1-hexanol may be used in chemical synthesis.