Grundinformationen
- Standard-SMILES
CCCCN=C=S- InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N- Summenformel
- C5H9NS
- Durchschnittliche Molmasse
- 115,2 g/mol
- Monoisotopische Masse
- 115,04557029
Überblick
Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.
Namen und Bezeichner
- Bevorzugter Name
- Butyl Isothiocyanate
- IUPAC
- 1-isothiocyanatobutane
- Lokaler Name
- Butylisothiocyanat
- Englischer Name
- Butyl isothiocyanate
- Summenformel
- C5H9NS
- Molmasse
- 115.2
Namen und Synonyme
Butyl isothiocyanate592-82-51-Isothiocyanatobutanen-Butyl isothiocyanateButane, 1-isothiocyanato-ISOTHIOCYANIC ACID, BUTYL ESTERCHEBI:505344Y31800S6CNSC-194808DTXSID7060467FEMA NO. 4082tBITC cpd
Weitere Namen anzeigen
NSC 194808butylmustardoilBUTYLBORONICACIDButyl mustard oilbutyl isorhodanidebutyl isorhodanatebutyl isthiocyanideN-BUTYL MUSTARD OIL
RefChem:122264DTXCID6042575209-770-4Butylisothiocyanate1-butyl isothiocyanateMFCD00004824Isothiocyanic acid n-butyl ester1-isothiocyanato-butane
Datenbank-Bezeichner
- CAS
592-82-5- PubChem CID
- 11613
- DTXSID
DTXSID7060467- ChEMBL
CHEMBL1814588- ChEBI
CHEBI:50534- UNII
- 4Y31800S6C
- EC Number
- 209-770-4
- Nikkaji
- J33.546K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 44,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 74,1
Experimentelle und physikochemische Eigenschaften
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.92
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.952-0.958
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
Soluble (in ethanol)
Boiling Point
168.00 °C. @ 760.00 mm Hg
167 °C
Refractive Index1.492-1.498
Physical DescriptionYellowish liquid; Strong irritating green aroma
Physikochemische Eigenschaften
- Schmelzpunkt
- 115 °C · 115 °C
- Siedepunkt
- 70 · 70-71 °C35 mm Hg(lit.)
- Dichte
- 0.955 g/mL · 0.955 g/mL at 25 °C(lit.)
- FEMA
- 4082 · 4082 | BUTYL ISOTHIOCYANATE
- Brechungsindex
- 20 · n20/D 1.5(lit.)
- Flammpunkt
- 66 °C · 66 °C
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow
- Geruch (Odor)
- 0.01 % · at 0.01 % in propylene glycol. sulfury pungent green
- Geruchsart
- sulfurous
- Wasserlöslichkeit
- Insoluble in water.
- JECFA Number
- 1561 · 1561
- BRN
- 906839 · 906839
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
- InChIKey
- LIMQQADUEULBSO-UHFFFAOYSA-N
- SMILES
- CCCCN=C=S
- LogP
- 2.53 · 2.53
- CAS Datenbank
- 592 · 592-82-5(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · Butane, 1-isothiocyanato- (592-82-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (65.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationButane, 1-isothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (65.6%)
Sicherheitsdaten
- F
- 3-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1693 6.1/PG 2
- hs_code
- 29309090
- RTECS-Nr.
- NX8420500
- risk_code
- 20/21/22-34-42
- hazard_code
- C
- hazard_note
- Corrosive/Moisture Sensitive
- safety_code
- 23-26-36/37-39-45
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButane, 1-isothiocyanato-: ACTIVE
Anwendungen
Verwenden1-Butyl isothiocyanate participates in the synthesis and characterization of Poly(N-Propargylthiourea). Participates in the Synthesis of 2-Aminobenzothiazoles via Copper (I)-Catalyzed Cross-Coupling with Part-Per-Million Catalyst Loadings. Thiols reactions with 1-Butyl isothiocyanate in aquatic toxicity data in the TETRATOX assay and reactivity data in an abiotic thiol assay. utyl isothiocyanate has been used as capping reagent to immobilize the functionalized derivative of Oregon Green 514 molecular switch on a preformed amino self assembled monlayer.
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Ergänzende Hinweise
DefinitionChEBI: Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.
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