1-フェニル-1,3-ブタンジオン
1-フェニル-1,3-ブタンジオン · ベンゾイルアセチルメタン · ベンゾイルアセトン · α-アセチルアセトフェノン · 1-ベンゾイル-2-プロパノン · 4-フェニル-2,4-ブタンジオン · メチルフェナシルケトン · β-オキソブチロフェノン
識別子と物理属性
| CAS No. | 93-91-4 |
|---|---|
| 分子式 | C10H10O2 |
| 平均分子量 | 162.18 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 1-フェニル-1,3-ブタンジオン |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 34.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 178 |
| 物質分類 | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Yellow crystalline powder[Acros Organics MSDS] |
| 融点 | 54-56 °C(lit.) |
| 沸点 | 260-262°C |
| 密度 | 1.09 g/mL at 25 °C(lit.) |
| 屈折率 | 1.5678 (estimate) |
| 引火点 | 260-262°C |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | 0.38g/l 不溶不溶性 |
| pKa（酸解離定数） | pK1: 8.23 (25°C) |
| 外観・状態 | 結晶性フレークまたは結晶性粉末 |
| 色 | 黄色 |
| 比重 | 1.09 |
| 臭い | 100.00%で。アセトフェノン バルサム ウッディ ドライ オポポナクス バニラ |
| においのタイプ | バルサミコ |
| BRN | 742413 |
| 誘電率 | 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（分配係数） | 2.520 (est) |
| CAS データベース | 93-91-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,3-Butanedione, 1-phenyl-(93-91-4) |
| EPAの化学物質情報 | 1,3-Butanedione, 1-phenyl- (93-91-4) |
化学的特性
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.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 有害性の概要 | Oral lethal-dose (rat) >500 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Acetophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (60%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | EK3540200 |
| 毒性 | LD orl-rat: >500 mg/kg NCNSA6 5,28,53 |
| 税関コード | 29143900 |
| 化審法 | (3)-3494 |
| 安全措置（S） | 22-24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料、香料材料。
使用
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.
製法・合成法
純化方法
Crystallise benzoylacetone from Et2O or MeOH and dry it under vacuum at 40o. [Beilstein 7 IV 2151.]