Methyl coumalate
METHYL 2-OXO-2H-PYRAN-5-CARBOXYLATE · Coumalic acid methyl ester · Methyl coumaric acid · METHYL COUMALATE · TIMTEC-BB SBB000117 · Methyl coumalate 98% · Methyl Coumalate >5-(Carbomethoxy)-2-pyrone · Methyl 2-pyrone-5-carboxylate
식별자 및 물리적 특성
| CAS No. | 6018-41-3 |
|---|---|
| 분자식 | C7H6O4 |
| 평균 분자량 | 154.12 g/mol |
| 단동위원소 질량 | 154.02660867 g/mol |
| SMILES | COC(=O)c1ccc(=O)oc1 |
| InChIKey | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
| PubChem CID | 80113 |
| EC No. | 227-871-1 |
| DTXSID | DTXSID00208923 |
화학 및 물리적 성질
| XLogP | 0.4 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 249 |
| SpringerMaterials Properties | Chemical shift |
| 녹는점 | 65-67 °C (lit.) |
| 끓는 점 | 178-180 °C/60 mmHg (lit.) |
| 밀도 | 1.1993 (rough estimate) |
| 굴절률 | 1.4300 (estimate) |
| 인화점 | 178-180°C/60mm |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 디클로로메탄에 자유롭게 용해됩니다. |
| 물리적 상태 | powder to crystal |
| 색상 | White to Orange to Green |
| Merck | 14,2557 |
| BRN | 126301 |
| InChI | InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 |
| InChIKey | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
| SMILES | C1(=O)OC=C(C(OC)=O)C=C1 |
| LogP(분배 계수) | -0.660 (est) |
| NIST | 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester(6018-41-3) |
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| 관세 코드 | 2932209090 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
α, β-Unsaturated ketone Methyl Coumalate showed cytotoxicity against human normal gingival fibroblast cells and oral squamous cell carcinoma cell line-2.
일반 설명
Methyl coumalate is a 2-pyrone and acts as dienophile in Diels-Alder reaction. It reacts with 1,3-butadienes at 100°C to yield tetrahydrocoumarins and 4-methoxycarbonyltricyclo[3.2.1.02,7]octenes. It also reacts with cyclohexadiene to afford tetrahydronaphthalene-2-carboxylate. It undergoes Diels-Alder reaction with unactivated alkenes to afford para-substituted adducts.