피나콜린
3,3-다이메틸-2-뷰탄온 · 3,3-다이메틸-2-부타논 · 피나콜린 · 피나콜론 · 3,3-DIMETHYLBUTAN-2-ONE · 3,3-DIMETHYL-2-BUTANONE · PINACOLIN · 2,2-Dimethyl-3-butanone
식별자 및 물리적 특성
| CAS No. | 75-97-8 |
|---|---|
| 분자식 | C6H12O |
| 평균 분자량 | 100.16 g/mol |
| 단동위원소 질량 | 100.088815 g/mol |
| SMILES | CC(=O)C(C)(C)C |
| InChIKey | PJGSXYOJTGTZAV-UHFFFAOYSA-N |
| PubChem CID | 6416 |
| ChEMBL | CHEMBL3183565 |
| ChEBI | CHEBI:197349 |
| EC No. | 200-920-4 |
| DTXSID | DTXSID5021752 |
| 현지명 | 피나콜린 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 76.7 |
| 물질 분류 | Other Classes -> Aliphatic Ketones, Other |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | log Kow = 1.20 |
| 냄새 | Peppermint or camphor-like odorethereal-minty-camphoraceous,warm-sweet odor |
| 밀도 | 0.7229 at 25 °C/25 °C0.7229 @25 °C0.801 g/mL at 25 °C(lit.) |
| Viscosity | 2.47X10-03 Pa-sec at melting point |
| Color/Form | Colorless liquid |
| 용해도 | Soluble in ethanol, ether, acetone, carbon tetrachlorideSol in water (2.44% at 15 °C)soluble in alcohol, ether, acetoneIn water, 1.9X10+4 mg/L at 25 °C19g/L |
| 인화점 | 23 °C5 °C (41 °F) - closed cup75 °F |
| 끓는 점 | 106.1 °C106.1 °C @760 [mm Hg]106 °C(lit.) |
| 녹는점 | -52.5 °C |
| 증기압 | 31.5 [mmHg]31.5 mm Hg at 25 °C31.5 [mm Hg] @25 °C33 hPa ( 20 °C) |
| 굴절률 | n20/D 1.396(lit.) |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~연황색 |
| 후각 역치 | 0.043ppm |
| 용해도 | 2.44g/100mL(15℃) |
| Merck | 14,7440 |
| BRN | 1209331 |
| 헨리 상수 | 4.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 12.8(17℃) |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. 가연성. |
| InChI | 1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 |
| InChIKey | PJGSXYOJTGTZAV-UHFFFAOYSA-N |
| SMILES | O=C(C(C)(C)C)C |
| NIST | 2-Butanone, 3,3-dimethyl-(75-97-8) |
| EPA | Pinacolone (75-97-8) |
화학적 성질
3,3-Dimethyl-2-butanone is a colorless liquid with a light peppermint- or camphor-like odor. 3,3-Dimethyl-2-butanone is stable toward autoxidation; under standard conditions it does not form hydroperoxides. Only the a-methyl group can undergo condensation reactions. At the carbonyl group the usual reactions (hydrogenation, reductive amination) can take place.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 3.6% (5 of 137) of reports.DangerH225 (68.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 137 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Butanone, 3,3-dimethyl-Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27273 |
| 화재 가능성 | Highly flammable liquid and vapor. |
| 유해성 요약 | An irritant[MSDSonline] See 2-Butanone. |
| DOT Emergency Guidelines | /GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water./GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution./GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering./GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. |
용도
용도
Pinacolone is a precursor to triazolylpinacolone, triadimefon, paclobutrazol, uniconazole and metribuzin. Furthermore, it acts as an intermediate for biologically active products such as antibacterial, antifungal, antiviral and antituberculous products. It is an important ketone in organic chemistry and participates in condensation, hydrogenation and reductive amination reactions.
제조 및 합성 방법
제조 방법
Pinacolone is prepared by distillation of Pinacolhydrate with diluted Sulfuric acid.