化工社化工社 化学情報印刷レポート · 研究参考用
2,4-Hexadienoic Acid
識別子と物理属性
| CAS No. | 22500-92-1 |
|---|---|
| 分子式 | C6H8O2 |
| 平均分子量 | 112.13 g/mol |
| 単同位体質量 | 112.0524295 g/mol |
| SMILES | CC=CC=CC(=O)O |
| InChIKey | WSWCOQWTEOXDQX-UHFFFAOYSA-N |
| PubChem CID | 5251 |
| ChEMBL | CHEMBL4303486 |
| EC No. | 640-983-9 |
| DTXSID | DTXSID20859193 |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 122 |
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103] |
| 化粧品 | Preservative |
| SpringerMaterials Properties | Crystal structure |
| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
| 溶解度 | 水に溶けにくく、エタノールに溶けやすい（96%）。 |
| 臭い | characteristic |
| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ |
| InChIKey | WSWCOQWTEOXDQX-MQQKCMAXSA-N |
| SMILES | C(O)(=O)/C=C/C=C/C |
| LogP（分配係数） | 1.268 (est) |
化学的特性
Sorbic acid is a tasteless, white to yellow-white crystalline powder with a faint characteristic odor.
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 2,4-Hexadienoic acid2,4-Hexadienoic Acid: 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. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H315 |
用途
使用
Pharmaceutic aid (antimicrobial agent).
製法・合成法
調製方法
Naturally occurring sorbic acid may be extracted as the lactone (parasorbic acid) from the berries of the mountain ash Sorbus aucuparia L. (Fam. Rosaceae). Synthetically, sorbic acid may be prepared by the condensation of crotonaldehyde and ketene in the presence of boron trifluoride; by the condensation of crotonaldehyde and malonic acid in pyridine solution; or from 1,1,3,5- tetraalkoxyhexane. Fermentation of sorbaldehyde or sorbitol with bacteria in a culture medium has also been used.