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4-アミノ安息香酸ブチル
4-アミノ安息香酸ブチル · ブタンベン · ブトホルム · 4-アミノベンゼンカルボン酸ブチル · ブチルp-アミノベンゾアート · ブテシン · ブタムベン · p-アミノ安息香酸ブチル
識別子と物理属性
| CAS No. | 94-25-7 |
|---|---|
| 分子式 | C11H15NO2 |
| 平均分子量 | 193.24 g/mol |
| 単同位体質量 | 193.11027872 g/mol |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| PubChem CID | 2482 |
| ChEMBL | CHEMBL127516 |
| ChEBI | CHEBI:3231 |
| EC No. | 202-317-1 |
| DTXSID | DTXSID7022417 |
| 現地名 | 4-アミノ安息香酸ブチル |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 52.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 5 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 174 |
| 物質分類 | Other Uses -> Sunscreens |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Fusion temperature |
| LogP（分配係数） | log Kow= 2.873.05 |
| 臭い | Odorless |
| 味 | Tasteless |
| Color/Form | Crystals from alcWhite powderWhite, amorphous powder |
| 溶解度 | Insoluble (NTP, 1992)1 g dissolves in about 7 liters waterSol in dil acids, alc, chloroform, ether, and fatty oils.Soluble in dilute acids, alcohol, chloroform, ether, and fatty oils.Soluble in thanol, ethyl ether, and benzene.クロロホルム（微量）、メタノール（微量）水に非常に溶けにくい。 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 343 to 345 °F at 8 mmHg (NTP, 1992)173-174 °C @ 8 mm Hg174 °C8 mm Hg(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes such as niroxides. |
| 融点 | 136 °F (NTP, 1992)58 °C57-58 °C(lit.) |
| 密度 | 1.0945 (rough estimate) |
| 屈折率 | 1.5480 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | pKa 5.38 (Uncertain) |
| 色 | 白い |
| Merck | 14,1512 |
| BRN | 1211465 |
| 主な用途 | 医薬品（低分子化合物） |
| 化粧品成分の機能 | 紫外線吸収剤 |
| InChI | 1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| LogP（分配係数） | 2.870 |
| CAS データベース | 94-25-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Butamben(94-25-7) |
| EPAの化学物質情報 | Butyl p-aminobenzoate (94-25-7) |
化学的特性
It is a solid at room temperature, with a melting point of 58°C and a boiling point of 173.4°C (at 8mmHg). Butyl p-aminobenzoate is insoluble in water.
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzoic acid, 4-amino-, butyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| その他の安全情報 | IMAP assessments - Benzoic acid, 4-amino-, butyl ester: Human health tier I assessment |
| 火災危険 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 火災の可能性 | Combustible when exposed to heat or flame. |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include sensitivity dermatitis, nausea, vomiting and methemoglobinemia. |
| 有害性の概要 | May cause tissue necrosis after injection, possible due to precipitation of crystals[HSDB] May cause methemoglobinemia and skin sensitization[CAMEO] An irritantMay cause skin sensitization[MSDSonline] |
| FDA 要件 | Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392). |
| 反応性グループ | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | N-BUTYL-P-AMINOBENZOATE is an aminophenyl ester derivative. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
用途
用途
有機合成原料、医薬品原料。
使用
n-Butyl 4-aminobenzoate is used as pharmaceutical intermediate.
一般的な説明
Yellow powder. Insoluble in water.
製法・合成法
調製方法
Butyl p-aminobenzoate is manufactured via esterification of p-nitrobenzoic acid with n-butyl alcohol, followed by the reduction of the nitro group to an amino group.
純化方法
Crystallise Butamben from EtOH. [Beilstein 14 IV 1130.]