Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메틸3,5-디히드록시페닐아세테이트
메틸3,5-디히드록시페닐아세테이트 · Methyl 2-(3,5-dihydroxyphenyl)acetate · Methyl 3,5-dihyroxyphenylacetate · METHYL 3,5-DIHYDROXYPHENYLACETATE · Methyl 3,5-dihydroxyphenylacetate 97% · 3,5-Dihdyroxyphenylacetic acid methyl ester · Benzeneacetic acid, 3,5-dihydroxy-, methyl ester
식별자 및 물리적 특성
| CAS No. | 4724-10-1 |
|---|---|
| 분자식 | C9H10O4 |
| 평균 분자량 | 182.17 g/mol |
| 단동위원소 질량 | 182.0579088 g/mol |
| SMILES | COC(=O)Cc1cc(O)cc(O)c1 |
| InChIKey | LMLSBPHXMGSGCR-UHFFFAOYSA-N |
| PubChem CID | 579787 |
| ChEMBL | CHEMBL540934 |
| EC No. | 627-596-0 |
| DTXSID | DTXSID20342212 |
| 현지명 | 메틸3,5-디히드록시페닐아세테이트 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 170 |
| 녹는점 | 109-112 °C (lit.) |
| 끓는 점 | 333.3±11.0 °C(Predicted) |
| 밀도 | 1.309±0.06 g/cm3(Predicted) |
| 저장 조건 | Storage temp. 2-8°C |
| pKa(산도 계수) | 9.13±0.11(Predicted) |
| InChI | 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3 |
| InChIKey | LMLSBPHXMGSGCR-UHFFFAOYSA-N |
| SMILES | COC(=O)Cc1cc(O)cc(O)c1 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Methyl (3,5-Dihydroxyphenyl)acetate is a reagent in the synthesis of the fungal metabolites cytosporones A, C, J, K, and N .
일반 설명
Methyl 3,5-dihydroxyphenylacetate is a phenylacetic acid derivative. It is a known metabolite of Curvularia Siddiqui. It has been extracted from the culture mycelia of Curvularia lunata supported on culture medium (consisting of yeast, malt extract and glucose).