Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
7-옥탄산
7-옥탄산 · 7-Oxooctanoic acid · 7-Ketocaprylic acid · 7-ketooctanoic acid · Octanoic acid, 7-oxo- · 7-Oxooctanoic acid 98%
식별자 및 물리적 특성
| CAS No. | 14112-98-2 |
|---|---|
| 분자식 | C8H14O3 |
| 평균 분자량 | 158.19 g/mol |
| 단동위원소 질량 | 158.09429431 g/mol |
| SMILES | CC(=O)CCCCCC(=O)O |
| InChIKey | OSAHCBHKCKPJGI-UHFFFAOYSA-N |
| PubChem CID | 26464 |
| ChEBI | CHEBI:180339 |
| EC No. | 237-967-5 |
| DTXSID | DTXSID10161575 |
| 현지명 | 7-옥탄산 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 140 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| 녹는점 | 27-29 °C(lit.) |
| 끓는 점 | 160-162 °C4 mm Hg(lit.) |
| 밀도 | 1.0543 (rough estimate) |
| 굴절률 | 1.4310 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa(산도 계수) | 4.75±0.10(Predicted) |
| InChI | 1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11) |
| InChIKey | OSAHCBHKCKPJGI-UHFFFAOYSA-N |
| SMILES | CC(=O)CCCCCC(O)=O |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.
일반 설명
7-Oxooctanoic acid is fatty acid formed by the action of acid synthases from acetyl-CoA and malonyl-CoA precursors.