Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Isobutyl isothiocyanate
isobutyl mustard oil · i-butylisothiocyanate · i-Butyl isothiocyanate · ISOBUTYL ISOTHIOCYANATE · IsobutylIsothiocyanate>Isobutylisothiocyanate,97% · Isobutyl isothiocyate, 98% · 2-methylpropylisothiocyanate · 2-Methylpropyl isothiocyanate
식별자 및 물리적 특성
| CAS No. | 591-82-2 |
|---|---|
| 분자식 | C5H9NS |
| 평균 분자량 | 115.2 g/mol |
| 단동위원소 질량 | 115.04557046 g/mol |
| SMILES | CC(C)CN=C=S |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| PubChem CID | 68960 |
| ChEMBL | CHEMBL3593941 |
| EC No. | 209-733-2 |
| DTXSID | DTXSID10207846 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 44.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 82 |
| LogP(분배 계수) | 2.82 |
| 밀도 | 0.935-0.945 |
| 용해도 | Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol)Insoluble in water, soluble in alcohol and oils. |
| 끓는 점 | 72-73 °C (30 mm Hg)160 °C |
| 굴절률 | 1.491-1.4991.4980 |
| Physical Description | Colourless to yellow liquidGreen pungent aroma |
| Kovats Retention Index | 974921926931919 |
| FEMA | 4424 | ISOBUTYL ISOTHIOCYANATE |
| 인화점 | 24°C |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light yellow to Light orange |
| 비중 | 0.94 |
| 냄새 | 녹색 |
| 용해도 | 물에 노출되면 가수분해됩니다. |
| JECFA Number | 1886 |
| BRN | 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(분배 계수) | 2.35 |
화학적 성질
Colorless to yellow liquid; green, pungent aroma.
안전 및 규제
| GHS 분류 | DangerH226 (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 exposureRespiratory 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. |
|---|---|
| Hazard Classes and Categories | Flam. 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%)STOT SE 3 (11.1%) |
| 수질 위해 등급(WGK) | WGK 3 |
| RTECS 번호 | NX8780100 |
| 운송 번호(UN) | 1992 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 10-23/24/25-41-34-22-20/21/22 |
| 위험 표시 | F,C |
| 안전 문구(S) | 16-26-36/37/39-39-60-45-23-20-9 |
| 포장분류 | III |
| 위험 등급 | 3Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
Isobutyl 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.