酪酸ブチル
酪酸ブチル · ブチルブチラート · ブタン酸ブチル · ブチルブチレ-ト · N-酪酸N-ブチル · n-酪酸 n-ブチル · N‐酪酸N‐ブチル · Butanoic acid, butyl ester
識別子と物理属性
| CAS No. | 109-21-7 |
|---|---|
| 分子式 | C8H16O2 |
| 平均分子量 | 144.21 g/mol |
| 単同位体質量 | 144.11502975 g/mol |
| SMILES | CCCCOC(=O)CCC |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| PubChem CID | 7983 |
| ChEBI | CHEBI:87429 |
| EC No. | 203-656-8 |
| DTXSID | DTXSID7041702 |
| 現地名 | 酪酸ブチル |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 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 | 6 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 89.3 |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Density |
| 香料 | Fragrance Ingredient (Butyl butyrate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.872 at 68 °F (USCG, 1999) - Less dense than waterwill float0.867-0.8710.872 @ 20°C0.869 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 0.5 mg/mL at 20 °Cmiscible with alcohol, ether, most vegetable oilsslightly soluble in propylene glycol, water1 ml in 3 ml 70% alcohol (in ethanol)0.50g/リットル水に溶ける。 (1g/L)。 |
| 引火点 | 128 °F (USCG, 1999)121 °F |
| 沸点 | 332 °F at 760 mmHg (USCG, 1999)166.00 °C. @ 760.00 mm Hg165 °C166 °C @760 [mm Hg]164-165 °C (lit.) |
| 融点 | -133 °F (USCG, 1999)-91.5 °C-92 °C |
| 蒸気圧 | 10.34 mmHg (USCG, 1999)1.81 [mmHg]1.32hPa at 20℃ |
| 屈折率 | n20/D 1.406(lit.) |
| FEMA | 2186 | BUTYL BUTYRATE |
| 貯蔵条件 | Flammables area |
| 外観・状態 | 液体 |
| 色 | 無色透明～淡黄色 |
| 臭い | 100.00%で。フルーティーなバナナ パイナップル グリーン チェリー トロピカル フルーツ 熟したフルーツ ジューシーなフルーツ |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| 爆発限界 | 1%(V) |
| 臭気閾値 | 0.0048ppm |
| Merck | 14,1556 |
| JECFA Number | 151 |
| BRN | 1747101 |
| ヘンリー定数 | 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC |
| LogP（分配係数） | 2.16 at 20℃ |
| CAS データベース | 109-21-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Butyl butyrate(109-21-7) |
| EPAの化学物質情報 | Butyl butyrate (109-21-7) |
化学的特性
Butyl Butyrate is a liquid with a sweet, fruity odor. It is a volatile constituent of many fruits and honey and is used in fruit flavor compositions.
安全性と法規制
| GHS 分類 | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Butanoic acid, butyl esterButanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic 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: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20635Butyl butyrate: 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 - Butanoic acid, butyl ester: Human health tier I assessment |
| 輸送ラベル（DOT） | Class 9 |
| 火災危険 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 健康有害性 | Inhalation or ingestion causes headache, dizziness, nausea, vomiting, and narcosis. Contact with liquid irritates eyes. (USCG, 1999) |
| 有害性の概要 | A moderate skin irritant[RTECS] A mild skin and eye irritant[CAMEO] A skin and eye irritantInhalation or ingestion may cause headache, dizziness, nausea, vomiting, and narcosis[CHRIS] A moderate eye, mucous membrane, and respiratory tract irritant[OSHA] Safe when used as a flavoring agent in food[JECFA] An irritantVapors may cause dizziness or suffocationNarcotic in high concentrations[Acros Organics MSDS] |
| 反応性グループ | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | BUTYL BUTYRATE reacts with acids to liberate heat along with butyl alcohol and butyric acid. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by interaction with caustic solutions. Flammable hydrogen is generated by mixing with alkali metals and hydrides. May attack some forms of plastics (USCG, 1999). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquid - category 3Flammable liquids - Category 3 |
| 消火 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 応急処置 | INHALATION: Move victim to fresh air and call a physiciangive artificial respiration if necessary. |
| 非火災時の漏出対応 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Protective Action Criteria (PAC) | 14 [mg/m3]150 [mg/m3]910 [mg/m3] |
| Personal Protective Equipment (PPE) | All-purpose canister mask or chemical cartridge respiratorglass or face (USCG, 1999) |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | ES8120000 |
| 輸送番号（UN） | UN 3272 3/PG 3 |
| 毒性 | mouse,LD50,intraperitoneal,8900mg/kg (8900mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979. |
| 税関コード | 29156000 |
| 危険文句（R） | 10 |
| 化審法 | (2)-779 |
| 消防法 | 危-4-2-III |
| 安全措置（S） | 2-24/25 |
| 危険等級 | 3Aquatic Chronic 2Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
香料 、 バナナ、パイナップルなどの果実フレーバー
天然物の起源
Reported found in fresh apple, apple juice, banana, orange juice, orange peel oil, melon, strawberry, Passiflora mollisima, soybean, honey and blue cheese.
使用
Butyl butyrate can be used as a reactant to synthesize:N-(Phenylmethyl)butanamide by reacting with benzylamine via ester-amide exchange reaction in the presence of supported graphene oxide catalyst.Cyclohexyl butyrate by acylation reaction with cyclohexanol using a ruthenium pincer PNN complex catalyst.Butyl ether by triiron dodecacarbonyl catalyzed hydrosilylation reaction.
一般的な説明
A colorless liquid. Insoluble in water. A marine pollutant. Poses a threat to the aquatic environment. Immediate steps should be taken to prevent spread to the environment. May penetrate soils and contaminate groundwater and nearby waterways. Mildly irritates the eyes and skin.
製法・合成法
製造方法
By passing vapors of n-butyl alcohol over MnO2 or ZnO at 400°C, also by passing vapors of n-butyl alcohol over CuO-VO at 180 to 200°C.