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2-ケト-L-グロン酸水和物
2-ケト-L-グロン酸水和物 · Ascorbic acid impurity C CRS · 2-KETO-L-GULONIC ACID HYDRATE · 2-Keto-L-culonic acid · 2-KETO-L-GULONIC ACID · 2-Keto-L-gulonic acid H2O (1:x) · 2-Keto-L-gulonic acid hydrate,90% · 2-Keto-L-gulonic acid hydrateE chem
識別子と物理属性
| CAS No. | 342385-52-8 |
|---|---|
| 分子式 | C6H10O7 |
| 平均分子量 | 194.14 g/mol |
| 単同位体質量 | 194.04265265 g/mol |
| SMILES | O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO |
| InChIKey | VBUYCZFBVCCYFD-NUNKFHFFSA-N |
| PubChem CID | 102424 |
| ChEBI | CHEBI:19543 |
| EC No. | 208-403-5 |
| DTXSID | DTXSID901031512 |
| 現地名 | 2-ケト-L-グロン酸水和物 |
化学・物理的性質
| XLogP | -2.9 |
|---|---|
| 極性表面積 | 135 |
| 水素結合供与体数 | 5 |
| 水素結合受容体数 | 7 |
| 回転可能結合数 | 5 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 201 |
| 融点 | 159-162 °C |
| 貯蔵条件 | Hygroscopic, Refrigerator, under inert atmosphere |
| 溶解度 | DMSO（微量）、水（微量） |
| 外観・状態 | 個体 |
| 色 | オフホワイトからペールベージュ |
| 安定性 | 吸湿性 |
| InChI | InChI=1/C6H10O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)1H2/t2-,3+,4-/s3 |
| InChIKey | AJDGHHWRQQMMDK-KORJBYCENA-N |
| SMILES | [C@@H](O)(C(=O)C(=O)O)[C@H](O)[C@@H](O)CO.O |&1:0,7,9,r| |
化学的特性
beige crystalline powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Status: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059 |
| Hazard Classes and Categories | Eye Irrit. 2 (50%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26-36 |
用途
使用
L-xylo-2-Hexulosonic Acid Hydrate is the direct precursor of vitamin C (A786990); a physiological antioxidant and coenzyme for a number of hydroxylation reactions. Required for collagen synthesis and widely distributed in plants and animals. Inadequate intake results in deficiency syndromes such as scurvy. Also used as an antimicrobial and antioxidant in foodstuffs.