Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(Isobutyl)quinoline
ISOBUTYL QUINOLINE · 6-Isobutylquinoline · (2-methylpropyl)-Quinoline · 4-(2-methylpropyl)quinoline · Quinoline,(2-methylpropyl)- · QUINOLINE, 6-SECONDARY BUTYL
식별자 및 물리적 특성
| CAS No. | 1333-58-0 |
|---|---|
| 분자식 | C13H15N |
| 평균 분자량 | 185.26 g/mol |
| 단동위원소 질량 | 185.12044948 g/mol |
| SMILES | CC(C)Cc1ccnc2ccccc12 |
| InChIKey | ZFIHCQGXRHANID-UHFFFAOYSA-N |
| PubChem CID | 74005 |
| EC No. | 215-598-0 |
| DTXSID | DTXSID80892309 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 12.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 176 |
| 향료 | Fragrance Ingredient (2-(Methylpropyl)quinoline) -> IFRA transparency List |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 가죽 동물 풀의 녹색 |
| 향취 유형 | 동물 |
| 화장품 원료 기능 | 향수 |
| LogP(분배 계수) | 4.185 |
| EPA | Quinoline, (2-methylpropyl)- (1333-58-0) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 54.3% (50 of 92) of all reports.WarningH302 (45.7%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Quinoline, (2-methylpropyl)- |
| Hazard Classes and Categories | Acute Tox. 4 (45.7%) |
| 독성 요약 | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-(Methylpropyl)quinoline as described in this fragrance ingredient safety assessment. Data from read-across analog 2-isobutylquinoline (CAS # 93-19-6) show that 2-(methylpropyl)quinoline is not expected to be genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class III material, and the exposure to 2-(methylpropyl)quinoline is below the TTC (0.0015 mg/kg/day, 0.0015 mg/kg/day, and 0.47 mg/day, respectively). Data from read-across analog quinoline (CAS # 91-22-5) show that there are no safety concerns for 2-(methylpropyl)quinoline for skin sensitization under the current declared levels of use. The photoirritation/photoallergenicity endpoints were evaluated based on ultraviolet/visible (UV/Vis) spectra2-(methylpropyl)quinoline is not expected to be photoirritating/photoallergenic. |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-(Methylpropyl)quinoline as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients, based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| TSCA 등재 상태 | TSCA listed |
| 독성 | The acute oral LD50 value in rats was reported as 1.02 g/kg (0.78-1.26 g/kg) (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Moreno, 1973). |
용도
출처
Has apparently not been reported to occur in nature
제조 및 합성 방법
제조 방법
From acrolein and secondary butylaniline followed by dehydration and oxidation