HuagongsheHuagongshe Chemistry Print Report · For research reference only
Butyl Isothiocyanate
1-Isothiocyanatobutane · Butane, 1-isothiocyanato- · NSC 194808 · butylmustardoil · BUTYLBORONICACID · Butyl mustard oil · butyl isorhodanide · butyl isorhodanate
Identifiers & Physical Properties
| CAS No. | 592-82-5 |
|---|---|
| Molecular formula | C5H9NS |
| Average molar mass | 115.2 g/mol |
| Monoisotopic mass | 115.04557029 g/mol |
| SMILES | CCCCN=C=S |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| PubChem CID | 11613 |
| ChEMBL | CHEMBL1814588 |
| ChEBI | CHEBI:50534 |
| EC No. | 209-770-4 |
| DTXSID | DTXSID7060467 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 44.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 74.1 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (partition coefficient) | 2.92 |
| Food additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Density | 0.952-0.9580.955 g/mL at 25 °C(lit.) |
| Flavoring agents | EU Flavoring substances |
| Solubility | Insoluble in waterSoluble (in ethanol)Insoluble in water. |
| Boiling point | 168.00 °C. @ 760.00 mm Hg167 °C70-71 °C35 mm Hg(lit.) |
| Refractive index | 1.492-1.498n20/D 1.5(lit.) |
| Physical Description | Yellowish liquidStrong irritating green aroma |
| Melting point | 115 °C |
| FEMA | 4082 | BUTYL ISOTHIOCYANATE |
| FLAVIS Number | 12.107 | Butyl isothiocyanate |
| Flash point | 66 °C |
| Physical state | clear liquid |
| Color | Colorless to Light yellow |
| Odor | at 0.01 % in propylene glycol. sulfury pungent green |
| Odor type | sulfurous |
| Sensitivity | Moisture Sensitive |
| JECFA Number | 1561 |
| BRN | 906839 |
| Major applications | 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 (partition coefficient) | 2.53 |
| CAS DataBase Reference | 592-82-5(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | BUTYL ISOTHIOCYANATE |
| FDA UNII | 4Y31800S6C |
| EPA Substance Registry System | Butane, 1-isothiocyanato- (592-82-5) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS05,GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H302+H312+H332-H314-H317-H334 |
| GHS precautionary statements | P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
| Hazard symbols | C |
| Risk statements (R) | 20/21/22-34-42 |
| Safety statements (S) | 23-26-36/37-39-45 |
| UN transport number | UN 1693 6.1/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | NX8420500 |
| F | 3-21 |
| Hazard Note | Corrosive/Moisture Sensitive |
| TSCA inventory status | TSCA listed |
| Hazard class | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Packing group | III |
| Customs code | 29309090 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH301 (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. |
|---|---|
| Regulatory information | Butane, 1-isothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (65.6%) |
| F | 3-21 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | NX8420500 |
| UN transport number | UN 1693 6.1/PG 2 |
| Customs code | 29309090 |
| Risk statements (R) | 20/21/22-34-42 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07,GHS08 |
| Hazard symbols | C |
| hazard_note | Corrosive/Moisture Sensitive |
| Safety statements (S) | 23-26-36/37-39-45 |
| Hazard class | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | III |
| GHS hazard statements | H302+H312+H332-H314-H317-H334 |
| Limited quantities | 100ml (liquid) or 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
Applications & Uses
Uses
1-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.
General Description
Butyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.