Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-(8-헵타데켄일)-4,5-다이하이드로-1H-이미다졸-1-에탄올
2-(8-헵타데켄일)-4,5-다이하이드로-1H-이미다졸-1-에탄올 · 2-(2-heptadec-8-enyl-2-imidazolin-1-yl)ethanol · UCL-5410 · amine220 · Rz-Amine O · from Lubrizol · nalcamineg-13 · oleylimidazoline
식별자 및 물리적 특성
| CAS No. | 95-38-5 |
|---|---|
| 분자식 | C22H42N2O |
| 평균 분자량 | 350.6 g/mol |
| 단동위원소 질량 | 350.32971397 g/mol |
| SMILES | CCCCCCCCC=CCCCCCCCC1=NCCN1CCO |
| InChIKey | WGTDLPBPQKAPMN-UHFFFAOYSA-N |
| PubChem CID | 7233 |
| EC No. | 202-414-9 |
| DTXSID | DTXSID2036112 |
| 현지명 | 2-(8-헵타데켄일)-4,5-다이하이드로-1H-이미다졸-1-에탄올 |
화학 및 물리적 성질
| XLogP | 6.2 |
|---|---|
| 극성 표면적 | 35.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 17 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 352 |
| 물질 분류 | Nitrogen Compounds -> Imidazoles |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidClear, yellow to brown liquid with a strong odor of amines[Ciba MSDS] |
| Collision Cross Section | 199.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2036112] |
| 끓는 점 | 484.54°C (rough estimate) |
| 밀도 | 0.9300 |
| 굴절률 | 1.6300 (estimate) |
| pKa(산도 계수) | 15.07±0.10(Predicted) |
| 용해도 | 2.4μg/L at 25℃ |
| InChI | InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3 |
| InChIKey | WGTDLPBPQKAPMN-UHFFFAOYSA-N |
| SMILES | C1(CCCCCCCC=CCCCCCCCC)N(CCO)CCN=1 |
| LogP(분배 계수) | 7.51 at 25℃ |
| EPA | 2-(8-Heptadecenyl)-2-imidazoline-1-ethanol (95-38-5) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.1% (31 of 605) of reports.DangerH302 (94.5%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 605 reports by companies from 33 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-1H-Imidazole-1-ethanol, 2-(8-heptadecen-1-yl)-4,5-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Imidazole-1-ethanol, 2-(8-heptadecen-1-yl)-4,5-dihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: 2-(2-heptadec-8-enyl-2-imidazolin-1-yl)ethanol (EC: 202-414-9)1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Long-chain alkyl hydroxyethyl imidazolines |
| 유해성 요약 | No evidence of reproductive toxicity, developmental toxicity, or teratogenicity in 1-generation oral study of rats[EPA ChAMP] Intravenous LD50 (mouse) = 88 mg/kg[RTECS] Causes burnsHarmful by ingestion[Ciba MSDS] See 1-(2-Hydroxyethyl)-2-undecylimidazoline. |
| Hazard Classes and Categories | Acute Tox. 4 (94.5%)Acute toxicity (ingestion) - category 4Acute toxicity (Oral) - Category 4 |
| 유해 작용 | Dermatotoxin - Skin burns. |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 3267 |
| 포장분류 | II |
용도
용도
Corrosion inhibitor, acid-stable emulsifier.
일반 설명
N-b-Hydroxyethyl oleyl imidazoline is a selective enzyme inhibitor targeting DIO, with an IC50 of 3.9 μM against human DIO3. N-b-Hydroxyethyl oleyl imidazoline binds to the catalytic domain of deiodinase and blocks the deiodination catalytic reaction of thyroid hormone molecules. N-b-Hydroxyethyl oleyl imidazoline can be used in studies related to the functional regulation of thyroid deiodinases.