2,2,3,3-사메틸 시클로프로판 카르복실산
2,2,3,3-사메틸시클로프로판카르복실산 · 2,2,3,3-테트라메틸사이클로프로페인카복실산 · Chrysanthemic acid · Chrysanthemum Acid · 2,2,3,3-Tetramethylcyclopropane-1-carboxylic acid · 2,2,3,3 - Tetramethyl Cyclopropane - Carboxylic Acid (Tmpa) · Fenpropathric acid · 3-Carboxy-1,1,2,2-tetramethylcyclopropane
식별자 및 물리적 특성
| CAS No. | 15641-58-4 |
|---|---|
| 분자식 | C8H14O2 |
| 평균 분자량 | 142.2 g/mol |
| 단동위원소 질량 | 142.09937969 g/mol |
| SMILES | CC1(C)C(C(=O)O)C1(C)C |
| InChIKey | SFHVXKNMCGSLAR-UHFFFAOYSA-N |
| PubChem CID | 152115 |
| ChEBI | CHEBI:39355 |
| EC No. | 627-306-2 |
| DTXSID | DTXSID30166082 |
| 현지명 | 2,2,3,3-사메틸 시클로프로판 카르복실산 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 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 | 166 |
| 녹는점 | 120-121 °C(lit.) |
| 끓는 점 | 204.8±8.0 °C(Predicted) |
| 밀도 | 0.999±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 기름 |
| pKa(산도 계수) | 5.20±0.44(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 물에 약간 용해됩니다. 메탄올, 에탄올, 아세토니트릴에 용해됩니다. |
| InChI | InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10) |
| InChIKey | SFHVXKNMCGSLAR-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)C(C)(C)C1(C)C |
화학적 성질
White 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 (97.6%): 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 41 reports by companies from 4 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.6%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29162090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | 97-3-156 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the cyclic analogue of the antiepileptic drug, Valproic Acid (V094750). 2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the starting material used in the synthesis of CNS-active compounds.
일반 설명
2,2,3,3-Tetramethylcyclopropanecarboxylic acid is an inactive cyclopropyl analog of valproic acid (major antiepileptic drug). Inhibition of histone deacetylases and tumor cells cytotoxicities of 2,2,3,3-tetramethylcyclopropanecarboxylic acid was studied.