Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,11-운데칸디카복실산
1,11-운데칸디카복실산 · 트라이데케인다이오산 · TRIDECANEDIOIC ACID · BRASSYLIC ACID · Brassilic acid · 1,13-TRIDECANEDIOIC ACID · UNDECANE-1 · TRIDECANDIOIC ACID
식별자 및 물리적 특성
| CAS No. | 505-52-2 |
|---|---|
| 분자식 | C13H24O4 |
| 평균 분자량 | 244.33 g/mol |
| 단동위원소 질량 | 244.16745925 g/mol |
| SMILES | O=C(O)CCCCCCCCCCCC(=O)O |
| InChIKey | DXNCZXXFRKPEPY-UHFFFAOYSA-N |
| PubChem CID | 10458 |
| ChEMBL | CHEMBL3187746 |
| ChEBI | CHEBI:73718 |
| EC No. | 208-011-4 |
| DTXSID | DTXSID9021683 |
| 현지명 | 1,11-운데칸디카복실산 |
화학 및 물리적 성질
| XLogP | 3.7 |
|---|---|
| 극성 표면적 | 74.6 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 12 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 191 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| SpringerMaterials Properties | Crystal structure |
| 용해도 | 1.5 mg/mL at 21 °CDMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 녹는점 | 111 °C112-114 °C(lit.) |
| Physical Description | Other Solid |
| 끓는 점 | 415.5°C (rough estimate) |
| 밀도 | 1.15 g/cm3 (25℃) |
| 증기압 | 0Pa at 20℃ |
| 굴절률 | 1.4453 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 4.48±0.10(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 불용성 |
| InChI | 1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) |
| InChIKey | DXNCZXXFRKPEPY-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCCCCCCCCCC(O)=O |
| LogP(분배 계수) | 3.3 at 25℃ |
| NIST | Tridecanedioic acid(505-52-2) |
| EPA | Tridecanedioic acid (505-52-2) |
화학적 성질
white powder
안전 및 규제
| GHS 분류 | WarningH315 (25.6%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 168 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Tridecanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Tridecanedioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 07-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5931Tridecanedioic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (25.6%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29171990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 기존화학 물질 | KE-34147 |
| 위험 등급 | Aquatic Chronic 3Eye Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1,11-Undecanedicarboxylic Acid is used in the synthesis of two Bis(tetrahydroisoquinoline) which were highly cytotoxic for cancer-cell cultures and less toxic to healthy cells and exhibited noticeable antimicrobial activity against Gram-positive and Gram-negative bacteria and fungal strain Candida albicans.