Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르
8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르 · Dihydrocapsiate · Dihydrocapsiate【5088】 · 4-Hydroxy-3-Methoxybenzyl 8-Methylnonanoate · (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate · 8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl este · 8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester · Nonanoic acid,8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester
식별자 및 물리적 특성
| CAS No. | 205687-03-2 |
|---|---|
| 분자식 | C18H28O4 |
| 평균 분자량 | 308.4 g/mol |
| 단동위원소 질량 | 308.19875938 g/mol |
| SMILES | COc1cc(COC(=O)CCCCCCC(C)C)ccc1O |
| InChIKey | RBCYRZPENADQGZ-UHFFFAOYSA-N |
| PubChem CID | 9873754 |
| ChEBI | CHEBI:174951 |
| EC No. | 859-192-7 |
| DTXSID | DTXSID80174576 |
| 현지명 | 8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르 |
화학 및 물리적 성질
| XLogP | 5 |
|---|---|
| 극성 표면적 | 55.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 11 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 303 |
| 끓는 점 | 413.6±30.0 °C(Predicted) |
| 밀도 | 1.038 |
| 저장 조건 | Store at -20°C, protect from light |
| pKa(산도 계수) | 9.51±0.20(Predicted) |
| 물리적 상태 | Liquid |
| 색상 | Colorless to light yellow |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| InChI | 1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3 |
| InChIKey | RBCYRZPENADQGZ-UHFFFAOYSA-N |
| SMILES | OC1=C(OC)C=C(COC(CCCCCCC(C)C)=O)C=C1 |
| LogP(분배 계수) | 5.094 (est) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Regulation (EC) No 258/1997 |
| Hazard Classes and Categories | Aquatic Chronic 4 (50%) |
| 수질 위해 등급(WGK) | WGK 3 |
| 위험 등급 | Aquatic Chronic 4 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Dihydrocapsiate, is a complex that is found in chili peppers which has been used in different biological studies to determine the inhibitory effects. This includes the studies performed on cytochrome P 450 3A4 in human liver microsomes.