Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Hydroxy-5-methylacetophenone
Ethanone,1-(2-hydroxy-5-methylphenyl)- · o-Acetyl-p-cresol · 1-(2-HYDROXY-5-METHYLPHENYL)ETHAN-1-ONE · 2'-Hydroxy-5'-methylacetophenone · 2-ACETYL-4-METHYLPHENOL · 2-HYDROXY-5-METHYLACETOPHENONE · 2-hydroxy-5,6-dimethyl acetophenone · 2'EOS-61730
식별자 및 물리적 특성
| CAS No. | 1450-72-2 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | CC(=O)c1cc(C)ccc1O |
| InChIKey | YNPDFBFVMJNGKZ-UHFFFAOYSA-N |
| PubChem CID | 15068 |
| ChEMBL | CHEMBL4444601 |
| ChEBI | CHEBI:179659 |
| EC No. | 215-915-2 |
| DTXSID | DTXSID9061702 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 154 |
| SpringerMaterials Properties | Chemical shift |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 용해도 | Practically insoluble or insoluble in waterSoluble (in ethanol)DMSO : 50 mg/mL (332.96 mMNeed ultrasonic) |
| 끓는 점 | 210.00 °C. @ 760.00 mm Hg112-114°C 12mm |
| 녹는점 | 50 °C45-48 °C(lit.) |
| Physical Description | SolidColourless to pale yellow solidSweet heavy-floral somewhat herbaceous aroma |
| 밀도 | 1.079 |
| 굴절률 | 1.5369 (estimate) |
| FEMA | 4594 | 2-HYDROXY-5-METHYLACETOPHENONE |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 10.46±0.18(Predicted) |
| 색상 | Light orange to Yellow to Green |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 달콤한 헤비 플로럴 허브 |
| 향취 유형 | 꽃향기 |
| 용해도 | 물에 불용성. |
| JECFA Number | 2045 |
| BRN | 1364840 |
| InChI | 1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 |
| InChIKey | YNPDFBFVMJNGKZ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(O)c(c1)C(C)=O |
| LogP(분배 계수) | 2.52 |
| NIST | Ethanone, 1-(2-hydroxy-5-methylphenyl)-(1450-72-2) |
| EPA | Ethanone, 1-(2-hydroxy-5-methylphenyl)- (1450-72-2) |
화학적 성질
yellow crystalline powder
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 45 reports by companies from 5 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 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29147000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2'-Hydroxy-5'-methylacetophenone is used to produce 2-ethyl-4-methyl-phenol. It is used as an intermediate in organic synthesis.
제조 및 합성 방법
제조 방법
Obtained by treatment of methyl 4-hydroxy-6-methyl-coumarin-3-carboxylate with potassium hydroxide at 200° (82%).