디피바로일메탄
2,2,6,6-테트라메틸-3,5-헵테인다이온 · 디피바로일메탄 · 2,2,6,6-테트라메틸-3,5-헵탄디온 · TMHD · 2,2,6,6-TETRAMETHYLHEPTANE-3,5-DIONE · DIPIVALOYLMETHANE · 2,2,6,6-Tetramethyl heptanedione · 2,2,6,6-Tetramethyl-3,5-heptadione
식별자 및 물리적 특성
| CAS No. | 1118-71-4 |
|---|---|
| 분자식 | C11H20O2 |
| 평균 분자량 | 184.27 g/mol |
| 단동위원소 질량 | 184.14632988 g/mol |
| SMILES | CC(C)(C)C(=O)CC(=O)C(C)(C)C |
| InChIKey | YRAJNWYBUCUFBD-UHFFFAOYSA-N |
| PubChem CID | 70700 |
| ChEMBL | CHEMBL3186481 |
| EC No. | 214-268-3 |
| DTXSID | DTXSID7049396 |
| 현지명 | 디피바로일메탄 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 189 |
| 녹는점 | >400 °C (decomp) |
| 끓는 점 | 72-73 °C/6 mmHg (lit.) |
| 밀도 | 0.883 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.459(lit.) |
| 인화점 | 153 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 혼합하기가 어렵습니다. |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 11.60±0.10(Predicted) |
| 비중 | 0.883 |
| 색상 | 무색투명~미황색 |
| BRN | 1447269 |
| InChI | 1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3 |
| InChIKey | YRAJNWYBUCUFBD-UHFFFAOYSA-N |
| SMILES | CC(C)(C)C(=O)CC(=O)C(C)(C)C |
| LogP(분배 계수) | 2.818 (est) |
| EPA | 3,5-Heptanedione, 2,2,6,6-tetramethyl- (1118-71-4) |
화학적 성질
CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1993 / PGIII |
| 관세 코드 | 29141900 |
| 위험 문구(R) | 22-40-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 24/25-36-26-22 |
| 기존화학 물질 | KE-33594 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
2,2,6,6-tetramethyl-3,5-heptanedione was used in the synthesis of α-aryl-β-diketones1 and dicyanamidobenzene-bridge diruthenium complex.
일반 설명
Acylation, a replacement to silylation, allows the conversion of compounds that consist of active hydrogens (-OH, -SH and -NH) into esters, thioesters, and amides via the action of a carboxylic acid or derivative. The carbonyl group adjacent to the halogenated carbons is known to improve the electron capture detector (ECD) response. Acylation has several advantages:It enhances the stability of compounds by protecting unstable groups.It may confer volatility on substances like carbohydrates or amino acids, that have several polar groups that they are non-volatile and usually decompose on heating.It facilitates the separations not possible with underivatized compounds.Compounds are detectable at very low levels with an ECD.2,2,6,6-Tetramethyl-3,5-heptanedione is a reagent used to form fragmentation-directing derivatives for GC/MS analysis.