ブタン二酸1-メチル
こはく酸1-メチル · ブタン二酸1-メチル · こはく酸水素メチル · こはく酸水素1-メチル · こはく酸モノメチル · こはく酸MONO-メチル · こはく酸MONO‐メチル · こはく酸モノメチルエステル
識別子と物理属性
| CAS No. | 3878-55-5 |
|---|---|
| 分子式 | C5H8O4 |
| 平均分子量 | 132.11 g/mol |
| 単同位体質量 | 132.04225874 g/mol |
| SMILES | COC(=O)CCC(=O)O |
| InChIKey | JDRMYOQETPMYQX-UHFFFAOYSA-N |
| PubChem CID | 77487 |
| ChEBI | CHEBI:75146 |
| EC No. | 223-408-2 |
| DTXSID | DTXSID7044425 |
| 現地名 | ブタン二酸1-メチル |
化学・物理的性質
| XLogP | 0 |
|---|---|
| 極性表面積 | 63.6 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 4 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 118 |
| 物質分類 | Other Classes -> Organic Acids |
| Physical Description | LiquidWhite to off-white crystals[Acros Organics MSDS] |
| 融点 | 54-57 °C(lit.) |
| 沸点 | 151 °C20 mm Hg(lit.) |
| 密度 | 1.0951 (rough estimate) |
| 屈折率 | 1.4240 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 4.42±0.17(Predicted) |
| 外観・状態 | 結晶または結晶塊 |
| 色 | ホワイトからオフホワイト |
| 溶解度 | 水にわずかに溶ける。 |
| BRN | 1722669 |
| 安定性 | 安定。強力な酸化剤とは相容れない。可燃性。 |
| InChI | InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7) |
| InChIKey | JDRMYOQETPMYQX-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CCC(O)=O |
| CAS データベース | 3878-55-5(CAS DataBase Reference) |
| EPAの化学物質情報 | Butanedioic acid, monomethyl ester (3878-55-5) |
化学的特性
white crystalline powder
安全性と法規制
| GHS 分類 | 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Butanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 1-methyl 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) |
| 有害性の概要 | May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29171900 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 22-24/25 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
説明
Monomethyl succinate (Mono-Methyl Succinate) is a white crystal under normal temperature, with a fusing point of 56 ℃~ 59 ℃ and a boiling point of 151 ℃; it is dissolved in organic solvents such as alcohol, ether, and benzene, and water-insoluble. Monomethyl succinate is the intermediate of organic synthesis and pharmaceutical synthesis, is also the substrate material producing color candles, and has advantages such as burning is smokeless and odorless. The preparation method is that succinic acid, Succinic anhydried, and methyl alcohol single-esterification produce monomethyl succinate.
使用
Mono-methyl Succinate is one of the substances used in the study of lactobacillus plantarum culture supernatants with potential pro-heating and anti-pathogenic properties in skin chronic wounds