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レブリン酸ブチル
レブリン酸ブチル · 4-オキソペンタン酸ブチル · 3-アセチルプロパン酸ブチル · 4-オキソ吉草酸ブチル · レベリン酸-N-ブチルエステル · レベリン酸Nブチルエステル · ブチル 4-オキソペンタノアート · NBL
識別子と物理属性
| CAS No. | 2052-15-5 |
|---|---|
| 分子式 | C9H16O3 |
| 平均分子量 | 172.22 g/mol |
| 単同位体質量 | 172.10994437 g/mol |
| SMILES | CCCCOC(=O)CCC(C)=O |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| PubChem CID | 16331 |
| ChEMBL | CHEMBL3188634 |
| ChEBI | CHEBI:171935 |
| EC No. | 218-143-4 |
| DTXSID | DTXSID3038800 |
| 現地名 | レブリン酸ブチル |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 43.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 7 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 152 |
| 密度 | 0.967-0.9770.9735 @ 20°C0.974 g/mL at 25 °C(lit.) |
| 溶解度 | slightly soluble in watersoluble in oil and alcohol(in ethanol)水にわずかに溶ける。 |
| 沸点 | 106.00 to 108.00 °C. @ 5.50 mm Hg238 °C237.5 °C @760 [mm Hg]106-108 °C5.5 mm Hg(lit.) |
| 屈折率 | 1.423-1.433n20/D 1.427(lit.) |
| Physical Description | colourless or straw-colored liquidsweet and slightly pungent caramellic odour with fruity undertonesmild sweet caramellic-herbaceous tastebitter taste |
| Kovats Retention Index | 12251760 |
| 蒸気圧 | 5Pa at 25℃ |
| FEMA | 2207 | BUTYL LEVULINATE |
| 引火点 | 197 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 比重 | 0.974 |
| 臭い | 100.00%で。フルーティ ハーブ ワックス状 キャラメル セイボリー |
| においのタイプ | ハーブ |
| 由来生物 | synthetic |
| JECFA Number | 608 |
| 化粧品成分の機能 | 溶媒皮膚コンディショニング剤 - 保湿剤香料 |
| InChI | 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC(C)=O |
| LogP（分配係数） | 1.435 at 20℃ |
| 表面張力 | 31.37mN/m at 293.15K |
| CAS データベース | 2052-15-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Pentanoic acid, 4-oxo-, butyl ester(2052-15-5) |
| EPAの化学物質情報 | Butyl levulinate (2052-15-5) |
化学的特性
Butyl levulinate has a sweet and slightly pungent caramellic odor with fruity undertones; mild sweet caramellicherbaceous taste; bitter taste.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 72.8% (91 of 125) of all reports.WarningH315 (27.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (27.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 125 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 91 of 125 reports by companies.There is 1 notification provided by 34 of 125 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Pentanoic acid, 4-oxo-, butyl esterPentanoic acid, 4-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16413Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Butyl levulinateGreen half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status. |
| Hazard Classes and Categories | Skin Irrit. 2 (27.2%)Eye Irrit. 2 (27.2%) |
| Protective Action Criteria (PAC) | 15 [mg/m3]170 [mg/m3]990 [mg/m3] |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | OI1695000 |
| 税関コード | 29183000 |
| 化審法 | (2)-1505 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 24/25 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
使用
Butyl levulinate can be used in flavor compositions for imitation Butter, Rum, and in various fruit flavors, "Tutti-frutti", etc. Concentration is usually mere traces (a few ppm. ) in the finished product.