이소티오시안산부틸에스테르
이소티오시안산부틸에스테르 · 뷰틸 아이소티오사이아네이트 · 1-Isothiocyanatobutane · Butane, 1-isothiocyanato- · NSC 194808 · butylmustardoil · BUTYLBORONICACID · Butyl mustard oil
식별자 및 물리적 특성
| CAS No. | 592-82-5 |
|---|---|
| 분자식 | C5H9NS |
| 평균 분자량 | 115.2 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 이소티오시안산부틸에스테르 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 44.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 74.1 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 2.92 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.952-0.9580.955 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in waterSoluble (in ethanol) |
| 끓는 점 | 168.00 °C. @ 760.00 mm Hg167 °C70-71 °C35 mm Hg(lit.) |
| 굴절률 | 1.492-1.498n20/D 1.5(lit.) |
| Physical Description | Yellowish liquidStrong irritating green aroma |
| 녹는점 | 115 °C |
| FEMA | 4082 | BUTYL ISOTHIOCYANATE |
| 인화점 | 66 °C |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색~연황색 |
| 냄새 | 프로필렌 글리콜 중 0.01%. 유황의 매운 녹색 |
| 향취 유형 | 유황의 |
| 용해도 | 물에 불용성. |
| JECFA Number | 1561 |
| BRN | 906839 |
| 주요 응용 | 청소용품화장품음식 및 음료개인 위생 관리 |
| InChI | 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| SMILES | CCCCN=C=S |
| LogP(분배 계수) | 2.53 |
| EPA | Butane, 1-isothiocyanato- (592-82-5) |
화학적 성질
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.
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NX8420500 |
| 운송 번호(UN) | UN 1693 6.1/PG 2 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 20/21/22-34-42 |
| 위험 표시 | C |
| 안전 문구(S) | 23-26-36/37-39-45 |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| F 고인화성물질 | 3-21 |
| 위험 참고 사항 | Corrosive/Moisture Sensitive |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
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.
일반 설명
Butyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.
제조 및 합성 방법
생산 방법
Butyl isothiocyanate is produced from n-Butylamine plus Carbon disulfide plus basic Lead acetate.