벤조일아세톤
벤조일아세톤 · 1-페닐-1,3-부탄디온 · 1-PHENYL-1,3-BUTANEDIONE · 1-BENZOYLACETONE · 1-phenyl-butane-1,3-dione · 1,3-Butanedione, 1-phenyl- · AURORA 9175 · Benzoyl-aceton
식별자 및 물리적 특성
| CAS No. | 93-91-4 |
|---|---|
| 분자식 | C10H10O2 |
| 평균 분자량 | 162.18 g/mol |
| 단동위원소 질량 | 162.06807956 g/mol |
| SMILES | CC(=O)CC(=O)c1ccccc1 |
| InChIKey | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
| PubChem CID | 7166 |
| ChEMBL | CHEMBL3186793 |
| EC No. | 202-286-4 |
| DTXSID | DTXSID3021803 |
| 현지명 | 벤조일아세톤 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 178 |
| 물질 분류 | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Yellow crystalline powder[Acros Organics MSDS] |
| 녹는점 | 54-56 °C(lit.) |
| 끓는 점 | 260-262°C |
| 밀도 | 1.09 g/mL at 25 °C(lit.) |
| 굴절률 | 1.5678 (estimate) |
| 인화점 | 260-262°C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 0.38g/l 불용성 |
| pKa(산도 계수) | pK1: 8.23 (25°C) |
| 물리적 상태 | 결정성 플레이크 또는 결정성 분말 |
| 색상 | 노란색 |
| 비중 | 1.09 |
| 냄새 | 100.00%에서. 아세토페논 발삼 우디 드라이 오포포낙스 바닐라 |
| 향취 유형 | 발사믹 |
| 용해도 | 불용성 |
| BRN | 742413 |
| 유전율 | 3.8(20℃) |
| InChI | 1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| InChIKey | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)c1ccccc1 |
| LogP(분배 계수) | 2.520 (est) |
| NIST | 1,3-Butanedione, 1-phenyl-(93-91-4) |
| EPA | 1,3-Butanedione, 1-phenyl- (93-91-4) |
화학적 성질
Benzoylacetone is a yellowish crystalline flakes or White prismatic crystals and has balsamic odor type of medium strength. M.P: 61℃. B.P: 261℃. Sp.Gr. (liquid) = 1.09. Soluble in hot water, soluble in cold alcohol and oils. Faint, but very tenacious balsamic-sweet, Vanilla-1ike odor of "oriental" fragrance type. Benzoyl acetone is widely used in cosmetic industry, as a flavour and fragrance agent.Benzoylacetone is formed together with acetophenon and benzoic acid when benzoylacetic acid is boiled with water. It is also a product of the action of sodium ethylate on a mixture of acetone and ethyl benzoate.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.WarningH315 (60%): 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1,3-Butanedione, 1-phenyl-1,3-Butanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Oral lethal-dose (rat) >500 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Acetophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (60%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | EK3540200 |
| 독성 | LD orl-rat: >500 mg/kg NCNSA6 5,28,53 |
| 관세 코드 | 29143900 |
| 안전 문구(S) | 22-24/25 |
| 기존화학 물질 | KE-02752 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Benzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates.