Isobutyl isothiocyanate (HCID 68960)

Namen und Bezeichner

Bevorzugter Name: Isobutyl isothiocyanate
IUPAC: 1-isothiocyanato-2-methylpropane
Lokaler Name: 2-Methylpropylisothiocyanat
Englischer Name: ISOBUTYL ISOTHIOCYANATE
Summenformel: C5H9NS
Molmasse: 115.2

Namen und Synonyme

Isobutyl isothiocyanate1-Isothiocyanato-2-methylpropanei-Butyl isothiocyanate2-Methylpropyl isothiocyanateIsothiocyanic acid, isobutyl esterPropane, 1-isothiocyanato-2-methyl-UNII-A498ZC6Z4FEINECS 209-733-2A498ZC6Z4FBRN 17403714-04-00-00653 (Beilstein Handbook Reference)NSDDRJXKROCWRZ-UHFFFAOYSA-

Weitere Namen anzeigen

isobutyl mustard oili-butylisothiocyanateIsobutylIsothiocyanate>Isobutylisothiocyanate,97%Isobutyl isothiocyate, 98%2-methylpropylisothiocyanateIsothiocyanic acid isobutyl est

DTXSID10207846ISOBUTYL ISOTHIOCYANATE [FHFI]2-METHYL-1-PROPYL ISOTHIOCYANATERefChem:149088Isobutyl isothiocyanic acidDTXCID60130337Propane, 1-isothiocyanato-2-methyl-(9CI)InChI=1/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

Datenbank-Bezeichner

CAS: 591-82-2
PubChem CID: 68960
DTXSID: DTXSID10207846
ChEMBL: CHEMBL3593941
UNII: A498ZC6Z4F
EC Number: 209-733-2
Nikkaji: J6.759H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 82

Experimentelle und physikochemische Eigenschaften

LogP2.82

Density0.935-0.945

Solubility · 2 Einträge

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point72-73 °C (30 mm Hg)

Refractive Index1.491-1.499

Physical DescriptionColourless to yellow liquid; Green pungent aroma

Physikochemische Eigenschaften

Siedepunkt: 160 °C · 160 °C
Dichte: 0.94 · 0.94
FEMA: 4424 · 4424 | ISOBUTYL ISOTHIOCYANATE
Brechungsindex: 1.498 · 1.4980
Flammpunkt: 24 °C · 24°C
Löslichkeit: Insoluble in water, soluble in alcohol and oils.
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
Wichte: 0.94 · 0.94
Geruch (Odor): Lacrymator. Sharp, pungent, green-vegetable odor.
Wasserlöslichkeit: Hydrolyzes with water.
JECFA Number: 1886 · 1886
BRN: 1740371 · 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: 2.35 · 2.35
CAS Datenbank: 591 · 591-82-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (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 exposure; Respiratory 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.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. 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%)；Acute Tox. 4 (66.7%)；STOT SE 3 (11.1%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 1992
hs_code: 29309090
RTECS-Nr.: NX8780100
risk_code: 10-23/24/25-41-34-22-20/21/22
hazard_code: F,C
safety_code: 16-26-36/37/39-39-60-45-23-20-9
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Anwendungen

VerwendenIsobutyl 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.