4-Tert-butylcyclohexane-1-carboxylic acid
4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID · 4-tert-butyl-1-cyclohexanecarboxylic acid · 4-tert-Butylcyclohexanecarboxylic acid 99% · 4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLIC ACID · 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS+TRANS) · Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)- · 4-tert-Butylcyclohexanecarboxylic acid, predomintly trans · 4-tert-butylcyclohexanecarboxylic acid, predominantly trans
식별자 및 물리적 특성
| CAS No. | 5451-55-8 |
|---|---|
| 분자식 | C11H20O2 |
| 평균 분자량 | 184.27 g/mol |
| 단동위원소 질량 | 184.14632988 g/mol |
| SMILES | CC(C)(C)C1CCC(C(=O)O)CC1 |
| InChIKey | QVQKEGYITJBHRQ-UHFFFAOYSA-N |
| PubChem CID | 136759 |
| ChEBI | CHEBI:87689 |
| EC No. | 611-163-8 |
| DTXSID | DTXSID70241408 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 183 |
| 녹는점 | 148 °C (lit.) |
| 끓는 점 | 282.9±8.0 °C(Predicted) |
| 밀도 | 0.996±0.06 g/cm3(Predicted) |
| 저장 조건 | Store below +30°C. |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 4.92±0.10(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| BRN | 2043187 |
| InChI | InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13) |
| InChIKey | QVQKEGYITJBHRQ-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)CCC(C(C)(C)C)CC1 |
화학적 성질
WHITE FINE CRYSTALS OR CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (80%): 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 5 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. |
|---|---|
| 규제 정보 | Status: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2916200090 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide.
일반 설명
delta pKa between the two stereoisomers of 4-tert-butylcyclohexanecarboxylic acid has been studied using 1H and 13C NMR. Preparation of cis- and trans-4-tert- butylcyclohexanecarboxylic acid has been reported.