2-メチルブチルアルデヒド
2-メチルブチルアルデヒド · 2-エチルプロピオンアルデヒド · 2-メチルブタナール · 2-エチルプロパナール · 2-メチルブタナ-ル · 2‐メチルブチルアルデヒド · 2-メチルブチルアルデヒド, 95% · 2-METHYLBUTANAL
識別子と物理属性
| CAS No. | 57456-98-1 |
|---|---|
| 分子式 | C5H10O |
| 平均分子量 | 86.13 g/mol |
| 単同位体質量 | 86.07316494 g/mol |
| SMILES | CCC(C)C=O |
| InChIKey | BYGQBDHUGHBGMD-UHFFFAOYSA-N |
| PubChem CID | 7284 |
| ChEMBL | CHEMBL2270060 |
| ChEBI | CHEBI:16182 |
| EC No. | 202-485-6 |
| DTXSID | DTXSID2021818 |
| 現地名 | 2-メチルブチルアルデヒド |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 2 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 41.2 |
| 物質分類 | Other Classes -> AldehydesFlammable agents - 3rd degree |
| 香料 | Fragrance Ingredient (2-Methylbutyraldehyde) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.799-0.8040.806 g/mL at 20 °C 0.804 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | (in ethanol)soluble in Chloroform, Methanol水、エーテル、アルコールに溶ける。 |
| 沸点 | 90.00 to 93.00 °C. @ 760.00 mm Hg93 °C90-92 °C (lit.) |
| 融点 | 91.00 °C. @ 760.00 mm Hg-67.38°C (estimate) |
| 蒸気圧 | 47.4 [mmHg] |
| 屈折率 | 1.388-1.393n20/D 1.3919(lit.) |
| Physical Description | LiquidClear, colorless to light yellow liquid with an unpleasant odor[Acros Organics MSDS]colourless to pale yellow liquid |
| FEMA | 2691 | 2-METHYLBUTYRALDEHYDE |
| 引火点 | 40 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| 色 | 無色透明 |
| 臭い | ジプロピレングリコール中1.00%。かび臭いココア フェノールコーヒー ナッツっぽいモルティ 発酵した脂肪アルコール |
| においのタイプ | ココア |
| 爆発限界 | 1.3-13%(V) |
| 由来生物 | synthetic |
| JECFA Number | 254 |
| BRN | 1633540 |
| ヘンリー定数 | 2.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 主な用途 | フレーバーそして香料 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 |
| InChIKey | BYGQBDHUGHBGMD-UHFFFAOYSA-N |
| SMILES | [H]C(=O)C(C)CC |
| LogP（分配係数） | 1.23 at 25℃ |
| CAS データベース | 96-17-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanal, 2-methyl-(96-17-3) |
| EPAの化学物質情報 | 2-Methylbutanal (96-17-3) |
化学的特性
2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. This compound is also reported to have a sweet, slightly fruity, chocolate-like taste.
安全性と法規制
| GHS 分類 | DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1820 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Butanal, 2-methyl-Regulation (EC) No 1831/2003 (amended)Butanal, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-methyl- 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: 20-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11627Butanal, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 火災危険 | · HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 健康有害性 | · May cause toxic effects if inhaled or absorbed through skin. |
| 有害性の概要 | A mild to severe eye and mild to moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] An eye irritant[Acros Organics MSDS] See Butyraldehyde. |
| 輸送番号・ガイド（DOT） | 3371 129 |
| DOT Hazard Classification | 2-MethylbutanalUN3371Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Hazard Classes and Categories |
用途
用途
有機合成原料、香料原料。
用途
溶剤、食品添加物(香料、香辛料)
説明
2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. It has a sweet, slightly fruity, chocolate-like taste. May be prepared by oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid.
天然物の起源
Reported found in apple juice, berries, grapes, papaya, peach, kohlrabi, onion, leek, peas, potato, bell pepper, tomato, peppermint and spearmint oil, breads, cheeses, milk, egg, fatty and lean fish, meats, beer, cognac, rum, cocoa, coffee, tea, filberts, peanuts, pecans, oat flakes, soybean, olive, passion fruit, plum, beans, mushrooms, trassi, macadamia nut, tamarind, cardamom, rice, quince, lovage leaf, pumpkin, sweet corn, laurel, malt, clary sage, truffle, clam, scallops, squid, Chinese quince and Roman chamomile oil, black currant and Swiss cheese.
使用
2-Methylbutyraldehyde is used for lift in woody and cocoa topnote complexes. And also used in cocoa, coffee, wine and nut flavors for lift.
一般的な説明
2-Methylbutyraldehyde has been identified as one of the important flavor compounds in barley crystal malts, baked potatoes, whole milk powder (WMP).
製法・合成法
製造方法
By oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid