Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메틸3-(4-하이드록시페닐)프로피오네이트
메틸3-(4-하이드록시페닐)프로피오네이트 · Methyl 3-(4-hydroxyphenyl)propanoate · 4-hydroxy-benzenepropanoic acid methyl ester · Methyl 4-hydroxyhydrocinnamate · Methyl p-hydroxyphenylpropionate · Esmolol Impurity 11 HCl · METHYL P-HYDROXYHYDROCINNAMATE · Methyl 4-hydroxyphenylpropionate
식별자 및 물리적 특성
| CAS No. | 5597-50-2 |
|---|---|
| 분자식 | C10H12O3 |
| 평균 분자량 | 180.2 g/mol |
| 단동위원소 질량 | 180.07864424 g/mol |
| SMILES | COC(=O)CCc1ccc(O)cc1 |
| InChIKey | XRAMJHXWXCMGJM-UHFFFAOYSA-N |
| PubChem CID | 79706 |
| ChEMBL | CHEMBL445197 |
| ChEBI | CHEBI:176565 |
| EC No. | 623-567-1 |
| DTXSID | DTXSID90204550 |
| 현지명 | 메틸3-(4-하이드록시페닐)프로피오네이트 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| Kovats Retention Index | 1595.2 |
| 녹는점 | 39-41 °C (lit.) |
| 끓는 점 | 108 °C/11 mmHg (lit.) |
| 밀도 | 1.1272 (rough estimate) |
| 굴절률 | 1.5160 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름과 메탄올에 용해됩니다. |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 9.89±0.15(Predicted) |
| 색상 | 흰색 투명 |
| InChI | 1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3 |
| InChIKey | XRAMJHXWXCMGJM-UHFFFAOYSA-N |
| SMILES | COC(=O)CCc1ccc(O)cc1 |
| NIST | Benzenepropanoic acid, 4-hydroxy-, methyl ester(5597-50-2) |
화학적 성질
white transparent low melting mass
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 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 | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29181990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Methyl 3-(4-hydroxyphenyl)propionate may be used in the enzymatic coupling of saccharides to protein.
일반 설명
Methyl 3-(4-hydroxyphenyl)propionate is reported to be responsible for biological nitrification inhibition in sorghum (Sorghum bicolor).