化工社化工社 化学情報印刷レポート · 研究参考用
HCID 71作成日：2026年10月24日
2-オキソヘキサン二酸
2-オキソヘキサン二酸 · α-ケトアジピン酸 · オキソアジピン酸 · 2-オキソアジピン酸 · 2-Oxoadipate · Oxoadipic acid · 2-oxoadipic acid · 2-Ketoadipic acid
https://huagongshe.com/ja/chemical/71
識別子と物理属性
| CAS No. | 3184-35-8 |
|---|
| 分子式 | C6H8O5 |
|---|
| 平均分子量 | 160.12 g/mol |
|---|
| 単同位体質量 | 160.03717336 g/mol |
|---|
| SMILES | O=C(O)CCCC(=O)C(=O)O |
|---|
| InChIKey | FGSBNBBHOZHUBO-UHFFFAOYSA-N |
|---|
| PubChem CID | 71 |
|---|
| ChEBI | CHEBI:15753 |
|---|
| EC No. | 636-531-5 |
|---|
| DTXSID | DTXSID20185702 |
|---|
| 現地名 | 2-オキソヘキサン二酸 |
|---|
化学・物理的性質
| XLogP | -0.5 |
|---|
| 極性表面積 | 91.7 |
|---|
| 水素結合供与体数 | 2 |
|---|
| 水素結合受容体数 | 5 |
|---|
| 回転可能結合数 | 5 |
|---|
| 重原子数 | 11 |
|---|
| 形式電荷 | 0 |
|---|
| 複雑度 | 183 |
|---|
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
|---|
| 融点 | 127 °C123-125 °C(lit.) |
|---|
| Physical Description | Solid |
|---|
| Collision Cross Section | 132.2 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]129.65 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]132.6 Ų [M-2H+Na]- |
|---|
| 沸点 | 364.3±25.0 °C(Predicted) |
|---|
| 密度 | 1.405±0.06 g/cm3(Predicted) |
|---|
| 貯蔵条件 | 2-8°C |
|---|
| 溶解度 | Water: 250 mg/ml, sonicated |
|---|
| 外観・状態 | A solid |
|---|
| pKa（酸解離定数） | 2.53±0.54(Predicted) |
|---|
| 色 | Off-white to light yellow |
|---|
| InChI | 1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) |
|---|
| InChIKey | FGSBNBBHOZHUBO-UHFFFAOYSA-N |
|---|
| SMILES | OC(=O)CCCC(=O)C(O)=O |
|---|
| LogP（分配係数） | -1.220 (est) |
|---|
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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. |
|---|
| 規制情報 | Hexanedioic acid, 2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
|---|
| 健康影響 | Chronically high levels of oxoadipic acid are associated with at least 2 inborn errors of metabolism including: 2-aminoadipic and 2-oxoadipic aciduria. |
|---|
| 毒性の概要 | In the matrix of mitochondria, 2-oxoadipate is decarboxylated to glutaryl-CoA by the 2-oxoadipate dehydrogenase complex and then converted to acetyl-CoA. Accumulation of oxoadipic acid in the body has been shown to be toxic. |
|---|
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
|---|
| 水環境危害等級（WGK） | 1 |
|---|
| 税関コード | 29183000 |
|---|
| 危険文句（R） | 36/37/38 |
|---|
| 危険表示 | Xi |
|---|
| 安全措置（S） | 26-36 |
|---|
| 危険等級 | Eye Irrit. 2Skin Irrit. 2 |
|---|
| 貯蔵分類 | 11 - Combustible Solids |
|---|
