HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Methylthio)butanol
4-(METHYLTHIO)-1-BUTANOL · FEMA 3600 · 4-(Methylthio)butanol · Sertraline Impurity 43 · 4-Methylthiobutan-1-ol · 1-Butanol, 4-methylthio · 4-(METHYLMERCAPTO)BUTANOL · 4-methylsulfanylbutan-1-ol
Identifikatoren & physikalische Daten
| CAS No. | 20582-85-8 |
|---|---|
| Summenformel | C5H12OS |
| Durchschnittliche Molmasse | 120,22 g/mol |
| Monoisotopische Masse | 120,06088618 g/mol |
| SMILES | CSCCCCO |
| InChIKey | JNTVUHZXIJFHAU-UHFFFAOYSA-N |
| PubChem CID | 519793 |
| ChEMBL | CHEMBL117865 |
| ChEBI | CHEBI:166590 |
| EC No. | 606-585-4 |
| DTXSID | DTXSID60174594 |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 31 |
| Dichte | 0.990-0.9970.993 g/mL at 25 °C(lit.) |
| Löslichkeit | soluble in water and fat(in ethanol) |
| Siedepunkt | 95.00 to 98.00 °C. @ 20.00 mm Hg62-67 °C (0.35-0.40 mm Hg)95-98 °C20 mm Hg(lit.) |
| Brechungsindex | 1.488-1.498n20/D 1.487(lit.) |
| Physical Description | sulfury,potato, or green vegetable odour |
| Kovats Retention Index | 1812 |
| FEMA | 3600 | 4-(METHYLTHIO)BUTANOL |
| Flammpunkt | 215 °F |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | 15.07±0.10(Predicted) |
| Geruch | at 0.10 % in propylene glycol. cabbage garlic sulfury potato green vegetable |
| Biologische Quelle | synthetic |
| Geruchsart | alliaceous |
| JECFA Number | 462 |
| InChI | 1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 |
| InChIKey | JNTVUHZXIJFHAU-UHFFFAOYSA-N |
| SMILES | CSCCCCO |
| LogP (Verteilungskoeffizient) | 0.74 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.9% (1 of 115) of reports.WarningH302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (99.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (99.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 115 reports by companies.There is 1 notification provided by 114 of 115 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. |
|---|---|
| Regulatorische Informationen | 1-Butanol, 4-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (99.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3334 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
4-(Methylthio)butanol has a sulfury, potato, green vegetable odor.