化工社化工社 化学情報印刷レポート · 研究参考用
1-メチル-1-シクロヘキサンカルボン酸
1-メチル-1-シクロヘキサンカルボン酸 · 1-メチルシクロヘキサン-1-カルボン酸 · 1-メチルシクロヘキサンカルボン酸 · 1-METHYLCYCLOHEXANE-1-CARBOXYLIC ACID · 1-Methylcyclohexylcarboxylic acid · 1-methyl-cyclohexanecarboxylicaci · 1-METHYLCYCLOHEXANECARBOXYLIC ACID · SKL089
識別子と物理属性
| CAS No. | 1123-25-7 |
|---|---|
| 分子式 | C8H14O2 |
| 平均分子量 | 142.2 g/mol |
| 単同位体質量 | 142.09937969 g/mol |
| SMILES | CC1(C(=O)O)CCCCC1 |
| InChIKey | REHQLKUNRPCYEW-UHFFFAOYSA-N |
| PubChem CID | 70744 |
| EC No. | 214-371-3 |
| DTXSID | DTXSID10149979 |
| 現地名 | 1-メチル-1-シクロヘキサンカルボン酸 |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 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 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 134 |
| 融点 | 36-39 °C(lit.) |
| 沸点 | 234 °C(lit.) |
| 密度 | 1.0037 (rough estimate) |
| 屈折率 | 1.4600 (estimate) |
| 引火点 | 213 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム、メタノールに可溶。 |
| pKa（酸解離定数） | pK1:5.13 (25°C) |
| 外観・状態 | 個体 |
| 色 | 褐色低融点 |
| BRN | 1859220 |
| InChI | InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10) |
| InChIKey | REHQLKUNRPCYEW-UHFFFAOYSA-N |
| SMILES | C1(C)(C(O)=O)CCCCC1 |
| CAS データベース | 1123-25-7(CAS DataBase Reference) |
化学的特性
WHITE TO YELLOW CRYSTALS OR CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | DangerH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 27-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12491Cyclohexanecarboxylic acid, 1-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | GU8585500 |
| 毒性 | mouse,LD50,intraperitoneal,860mg/kg (860mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985. |
| 税関コード | 29162000 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase.
一般的な説明
1-Methyl-1-cyclohexanecarboxylic acid is the structural analog of valproic acid and its pharmacokinetic action has been studied in female Sprague-Dawley rats.