安息香酸ブチル
安息香酸ブチル · 安息香酸n-ブチル · ベンゼンカルボン酸3-メチルプロピル · ベンゼンカルボン酸ブチル · ケムクリルC-101N · IPキャリアN-20 · ブチル=ベンゾアート · ブチルベンゾアート
識別子と物理属性
| CAS No. | 136-60-7 |
|---|---|
| 分子式 | C11H14O2 |
| 平均分子量 | 178.23 g/mol |
| 単同位体質量 | 178.09937969 g/mol |
| SMILES | CCCCOC(=O)c1ccccc1 |
| InChIKey | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
| PubChem CID | 8698 |
| ChEMBL | CHEMBL1868953 |
| ChEBI | CHEBI:156070 |
| EC No. | 205-252-7 |
| DTXSID | DTXSID8040694 |
| 現地名 | 安息香酸ブチル |
化学・物理的性質
| XLogP | 3.8 |
|---|---|
| 極性表面積 | 26.3 |
| 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 | 5 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 148 |
| 物質分類 | Other Classes -> Benzoic Acid Derivatives |
| 化粧品 | Cosmetic ingredients (Butyl Benzoate) -> CIR (Cosmetic Ingredient Review)Preservative |
| SpringerMaterials Properties | Angular frequency |
| 香料 | Fragrance Ingredient (Butyl benzoate) -> IFRA transparency List |
| LogP（分配係数） | 3.68 |
| 臭い | MILD ODOR100.00%で。マイルドなアンバーバルサムフルーティー |
| 密度 | 1.00 @ 20 °C1.01 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| Color/Form | THICK, OILY LIQUIDCOLORLESS LIQUID |
| 溶解度 | PRACTICALLY INSOL IN WATERSOL IN ALCOHOL, ETHER AND ACETONEMISCIBLE WITH OILS AND HYDROCARBONSWater solubility of 59 mg/l.0.06g/l34.1mg/L at 20℃ |
| 引火点 | 225 °F (107 °C) (OPEN CUP)223 °F |
| 沸点 | 250 °C249 °C (lit.) |
| 融点 | -22 °C |
| 蒸気圧 | 8.5Pa at 20℃ |
| 屈折率 | n20/D 1.498(lit.) |
| 貯蔵条件 | room temp |
| 外観・状態 | 油性液体 |
| 色 | クリアイエロー |
| においのタイプ | バルサミコ |
| Merck | 14,1552 |
| BRN | 1867073 |
| ヘンリー定数 | 2.5×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 化粧品成分の機能 | 香料防腐剤 |
| InChI | 1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| InChIKey | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)c1ccccc1 |
| LogP（分配係数） | 3.3 |
| CAS データベース | 136-60-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, butyl ester(136-60-7) |
| EPAの化学物質情報 | Butyl benzoate (136-60-7) |
化学的特性
Butyl benzoate is a clear yellowish oily liquid or colorless viscous liquid. Insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol, 95% ethanol and oil, with sweet and soft with astringent floral and paste fragrance, very light ambergris scent, woody and spicy underlying fragrance. The aroma is weak and lingers long. B.P. 250℃. Sp.Gr. 1.01.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 38.5% (209 of 543) of reports.WarningH302 (16.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 543 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, butyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 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: 12-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27541Butyl benzoate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Benzoic acid, butyl ester: Human health tier I assessment |
| 火災の可能性 | Low, when exposed to heat or flame. |
| 有害性の概要 | No rats died after exposure to saturated vapor for 8 hours[HSDB] Oral LD50 (rat) = 5140 mg/kg[Merck Index] Oral LD50 (rat) = 735 mg/kg[RTECS] |
| FDA 要件 | Butyl benzoate is an indirect food additive for use only as a component of adhesives. |
| NFPA Hazard Classification | 1 - Materials that, under emergency conditions, can cause significant irritation.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Acute Tox. 4 (16.6%) |
用途
用途
環境試料中の内分泌攪乱物質のGCーMS分析において標準品として使用されま
使用
Butyl benzoate is used as a solvent for cellulose ether, a dye carrier for textiles, and a perfume ingredient . It occurs naturally as a volatile component of various fruits and vegetables. It has been approved by the FDA as an indirect food additive for use as a component of adhesives.
製法・合成法
調製方法
Butyl benzoate is formed by the direct esterification of n-butyl alcohol with benzoic acid under azeotropic conditions .