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4-(6-ヒドロキシヘキシルオキシ)安息香酸
4-(6-ヒドロキシヘキシルオキシ)安息香酸 · 4-(6-Hydroxyhexyloxy)benzoic acid · p-[(6-Hydroxyhexyl)oxy]benzoic acid · 4-(6-Hydroxyhex-1-yloxy)benzoic acid · Benzoic acid, 4-[(6-hydroxyhexyl)oxy]-
識別子と物理属性
| CAS No. | 83883-25-4 |
|---|---|
| 分子式 | C13H18O4 |
| 平均分子量 | 238.28 g/mol |
| 単同位体質量 | 238.12050906 g/mol |
| SMILES | O=C(O)c1ccc(OCCCCCCO)cc1 |
| InChIKey | VVYHWYFUTOHXRH-UHFFFAOYSA-N |
| PubChem CID | 3628413 |
| EC No. | 617-498-6 |
| DTXSID | DTXSID20394458 |
| 現地名 | 4-(6-ヒドロキシヘキシルオキシ)安息香酸 |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 66.8 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 8 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 209 |
| 融点 | 139-140℃ |
| 沸点 | 418.3±25.0 °C(Predicted) |
| 密度 | 1.156 |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | powder to crystaline |
| pKa（酸解離定数） | 4.48±0.10(Predicted) |
| 色 | White to Almost white |
| InChI | InChI=1S/C13H18O4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,1-4,9-10H2,(H,15,16) |
| InChIKey | VVYHWYFUTOHXRH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OCCCCCCO)C=C1 |
安全性と法規制
| GHS 分類 | WarningH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25865 |
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| 税関コード | 2918.99.4700 |