イソチオシアン酸ブチル
イソチオシアン酸ブチル · イソチオシアン酸n-ブチル · 1-Isothiocyanatobutane · Butane, 1-isothiocyanato- · NSC 194808 · butylmustardoil · BUTYLBORONICACID · Butyl mustard oil
識別子と物理属性
| CAS No. | 592-82-5 |
|---|---|
| 分子式 | C5H9NS |
| 平均分子量 | 115.2 g/mol |
| 単同位体質量 | 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 |
| 現地名 | イソチオシアン酸ブチル |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 44.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 74.1 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP（分配係数） | 2.92 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.952-0.9580.955 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Insoluble in waterSoluble (in ethanol)水に不溶。 |
| 沸点 | 168.00 °C. @ 760.00 mm Hg167 °C70-71 °C35 mm Hg(lit.) |
| 屈折率 | 1.492-1.498n20/D 1.5(lit.) |
| Physical Description | Yellowish liquidStrong irritating green aroma |
| 融点 | 115 °C |
| FEMA | 4082 | BUTYL ISOTHIOCYANATE |
| 引火点 | 66 °C |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow |
| 臭い | プロピレングリコール中0.01%。硫黄の刺激的な緑色 |
| においのタイプ | 硫黄の |
| JECFA Number | 1561 |
| BRN | 906839 |
| 主な用途 | 洗浄剤化粧品食品および飲料パーソナルケア |
| InChI | 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| SMILES | CCCCN=C=S |
| LogP（分配係数） | 2.53 |
| CAS データベース | 592-82-5(CAS DataBase Reference) |
| EPAの化学物質情報 | Butane, 1-isothiocyanato- (592-82-5) |
化学的特性
Butyl isothiocyanate is a clear colorless to yellow liquid；strong irritating green aroma.It is a natural product found in Capparis spinosa, Brassica carinata, and Eutrema japonicum with data available.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | NX8420500 |
| 輸送番号（UN） | UN 1693 6.1/PG 2 |
| 税関コード | 29309090 |
| 危険文句（R） | 20/21/22-34-42 |
| 消防法 | 危-4-2-III |
| 危険表示 | C |
| hazard_note | Corrosive/Moisture Sensitive |
| 安全措置（S） | 23-26-36/37-39-45 |
| 危険等級 | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| 包装等級 | III |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
使用
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.
一般的な説明
Butyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.
製法・合成法
調製方法
Butyl isothiocyanate is produced from n-Butylamine plus Carbon disulfide plus basic Lead acetate.