HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methylpropylisothiocyanat
isobutyl mustard oil · i-butylisothiocyanate · i-Butyl isothiocyanate · ISOBUTYL ISOTHIOCYANATE · IsobutylIsothiocyanate>Isobutylisothiocyanate,97% · Isobutyl isothiocyate, 98% · 2-methylpropylisothiocyanate · 2-Methylpropyl isothiocyanate
Identifikatoren & physikalische Daten
| CAS No. | 591-82-2 |
|---|---|
| Summenformel | C5H9NS |
| Durchschnittliche Molmasse | 115,2 g/mol |
| Monoisotopische Masse | 115,04557046 g/mol |
| SMILES | CC(C)CN=C=S |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| PubChem CID | 68960 |
| ChEMBL | CHEMBL3593941 |
| EC No. | 209-733-2 |
| DTXSID | DTXSID10207846 |
| Lokaler Name | 2-Methylpropylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 82 |
| LogP (Verteilungskoeffizient) | 2.82 |
| Dichte | 0.935-0.945 |
| Löslichkeit | Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol)Insoluble in water, soluble in alcohol and oils.Hydrolyzes with water. |
| Siedepunkt | 72-73 °C (30 mm Hg)160 °C |
| Brechungsindex | 1.491-1.4991.4980 |
| Physical Description | Colourless to yellow liquidGreen pungent aroma |
| Kovats Retention Index | 974921926931919 |
| FEMA | 4424 | ISOBUTYL ISOTHIOCYANATE |
| Flammpunkt | 24°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Wichte | 0.94 |
| Geruch | Lacrymator. Sharp, pungent, green-vegetable odor. |
| JECFA Number | 1886 |
| BRN | 1740371 |
| InChI | 1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| SMILES | CC(C)CN=C=S |
| LogP (Verteilungskoeffizient) | 2.35 |
| CAS Datenbank | 591-82-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (88.9%): Flammable liquid and vapor [Warning Flammable liquids]H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (11.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (88.9%)Acute Tox. 3 (11.1%)Acute Tox. 4 (77.8%)Acute Tox. 4 (66.7%)Skin Corr. 1B (66.7%)Skin Irrit. 2 (33.3%)Eye Dam. 1 (11.1%)Eye Irrit. 2 (33.3%)STOT SE 3 (11.1%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 1992 |
| Zollcode | 29309090 |
| RTECS-Nr. | NX8780100 |
| R-Sätze (R) | 10-23/24/25-41-34-22-20/21/22 |
| Gefahrensymbole | F,C |
| Sicherheitshinweise (S) | 16-26-36/37/39-39-60-45-23-20-9 |
| Gefahrenklasse | 3Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Isobutyl isothiocyanate has been suggested for use in flavor compositions for soups, dressings, sauces, spice blends, pickles, etc. It is isothiocyanate compound used for proteomics research.