2,4-ヘキサジエナール
2,4-ヘキサジエナール · (2E,4E)-2,4-ヘキサジエン-1-アール · (2E,4E)-2,4-ヘキサジエナール · ソルブアルデヒド · (2E,4E)-ヘキサ-2,4-ジエナール · ソルビン酸アルデヒド · 2,4-ヘキサジエナ?ル · TRANS,TRANS-2,4-ヘキサジエナール
識別子と物理属性
| CAS No. | 142-83-6 |
|---|---|
| 分子式 | C6H8O |
| 平均分子量 | 96.13 g/mol |
| 単同位体質量 | 96.05751488 g/mol |
| SMILES | CC=CC=CC=O |
| InChIKey | BATOPAZDIZEVQF-UHFFFAOYSA-N |
| PubChem CID | 8901 |
| EC No. | 205-564-3 |
| DTXSID | DTXSID20859279 |
| 現地名 | 2,4-ヘキサジエナール |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 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 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 90.4 |
| 融点 | -16.5°C |
| 沸点 | 69 °C/20 mmHg (lit.) |
| 密度 | 0.895 g/mL at 20 °C 0.871 g/mL at 25 °C (lit.) |
| 蒸気密度 | >1 (vs air) |
| 屈折率 | n20/D 1.541(lit.) |
| FEMA | 3429 | TRANS,TRANS-2,4-HEXADIENAL |
| 引火点 | 154 °F |
| 貯蔵条件 | 2-8°C |
| 溶解度 | Almost insoluble in water, soluble in alcohol and oils.水には溶けませんが、エタノールには溶けます。 |
| 外観・状態 | liquid |
| 色 | Colorless |
| 比重 | 0.871 |
| 臭い | ジプロピレングリコール中10.00%。スイートグリーン、スパイシーフローラルシトラス |
| においのタイプ | 緑 |
| 由来生物 | synthetic |
| JECFA Number | 1175 |
| BRN | 1698401 |
| ヘンリー定数 | 1.0×100 mol/(m3Pa) at 25℃, Buttery et al. (1971) |
| 安定性 | 安定。可燃性。強力な還元剤、強力な塩基、強力な酸化剤とは相容れない。 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ |
| InChIKey | BATOPAZDIZEVQF-MQQKCMAXSA-N |
| SMILES | [H]C(=O)\C=C\C=C\C |
| LogP（分配係数） | 1.06 |
| CAS データベース | 142-83-6(CAS DataBase Reference) |
| NISTの化学物質情報 | 2,4-Hexadienal, (E,E)-(142-83-6) |
| EPAの化学物質情報 | 2,4-Hexadienal, (2E,4E)- (142-83-6) |
化学的特性
liquid
安全性と法規制
| GHS 分類 | DangerH226 (97.2%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1697 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (97.2%) |
| F | 1-10 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | WG1925000 |
| 輸送番号（UN） | UN 2922 8/PG 3 |
| 税関コード | 29121900 |
| 危険文句（R） | 22-24-34-43-36/37/38-20/21/22 |
| 消防法 | 危-4-2-III |
| 危険表示 | T,Xi,Xn |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39-45-36 |
| 危険等級 | 6.1Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1 |
| 包装等級 | III |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| 有害物質データ | 142-83-6(Hazardous Substances Data) |
| 危険度評価（NFPA 704基準/消防庁データ） | 火災[赤]=2 |
用途
用途
食品添加物、フレーバー、化学品中間体
用途
有機合成原料。
説明
trans, frans-2,4-Hexadienal has a fresh, green, floral citrus odor. May be synthesized by slowly heating croton-aldehyde with acetaldehyde in the presence of pyridine at 85 - 90°C.
天然物の起源
Reported found in olive, roasted peanuts, tomato, caviar, fish, auto-oxidized salmon oil, tea, apricot, strawberry, wheaten bread, Russian cheeses, cooked chicken and beef, boiled mutton, hop oil, raw and roasted peanuts, soybean, olive, rice, buckwheat, malt, kiwifruit and scallops.
使用
2,4-Hexadienal, is used in the synthesis of chiral cycloadducts. 2,4-Hexadienal is used as a flavouring agent, as a chemical intermediate in various organic synthetic reactions and as a raw material in the manufacture of sorbic acid. It is also used as in the manufacture of polymethine dyes, as a pharmaceutical intermediate in the manufacture of mitomycins and antihypercholesteraemics, as an inhibitor of corrosion for steel used in oil field operations, as a monomer in reactions with silane comonomers for the manufacture of polyalkenyloxysilane polymer and as a fumigant against larvae of the Caribbean fruit fly.
一般的な説明
trans,trans-2,4-Hexadienal is a volatile is a flavor compound that is reported to occur in different types of tea.
製法・合成法
製造方法
Can be obtained by slowly heating crotonaldehyde with acetaldehyde in the presence of pyridine at 85 to 90°C.