Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-메틸사이클로헥산-1-카르복실 산
1-메틸사이클로헥산-1-카르복실산 · 1-METHYLCYCLOHEXANE-1-CARBOXYLIC ACID · 1-Methylcyclohexylcarboxylic acid · 1-methyl-cyclohexanecarboxylicaci · 1-METHYLCYCLOHEXANECARBOXYLIC ACID · SKL089 · METHYL-CYCLO-HEXANOICACID · 1-methyl-1-cyclohexanoicacid
식별자 및 물리적 특성
| CAS No. | 1123-25-7 |
|---|---|
| 분자식 | C8H14O2 |
| 평균 분자량 | 142.2 g/mol |
| 단동위원소 질량 | 142.09937969 g/mol |
| SMILES | CC1(C(=O)O)CCCCC1 |
| InChIKey | REHQLKUNRPCYEW-UHFFFAOYSA-N |
| PubChem CID | 70744 |
| EC No. | 214-371-3 |
| DTXSID | DTXSID10149979 |
| 현지명 | 1-메틸사이클로헥산-1-카르복실 산 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 134 |
| 녹는점 | 36-39 °C(lit.) |
| 끓는 점 | 234 °C(lit.) |
| 밀도 | 1.0037 (rough estimate) |
| 굴절률 | 1.4600 (estimate) |
| 인화점 | 213 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름과 메탄올에 용해됩니다. |
| pKa(산도 계수) | pK1:5.13 (25°C) |
| 물리적 상태 | 고체 |
| 색상 | 갈색 |
| 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 |
화학적 성질
WHITE TO YELLOW CRYSTALS OR CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | GU8585500 |
| 독성 | 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. |
| 관세 코드 | 29162000 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.
일반 설명
1-Methyl-1-cyclohexanecarboxylic acid is the structural analog of valproic acid and its pharmacokinetic action has been studied in female Sprague-Dawley rats.