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2,4-Dimethylpentan-3-on
2,4-Dimethylpentan-3-one · DIISOPROPYL KETONE · DIPK · ISOBUTYRONE · Isopropyl ketone · Tetramethylacetone · 3-pentanone,2,4-dimethyl- · 2,4-dimethyl-pentan-3-one
Identifikatoren & physikalische Daten
| CAS No. | 565-80-0 |
|---|---|
| Summenformel | C7H14O |
| Durchschnittliche Molmasse | 114,19 g/mol |
| Monoisotopische Masse | 114,10446507 g/mol |
| SMILES | CC(C)C(=O)C(C)C |
| InChIKey | HXVNBWAKAOHACI-UHFFFAOYSA-N |
| PubChem CID | 11271 |
| ChEMBL | CHEMBL3560924 |
| ChEBI | CHEBI:87754 |
| EC No. | 209-294-7 |
| DTXSID | DTXSID3038771 |
| Lokaler Name | 2,4-Dimethylpentan-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 72 |
| LogP (Verteilungskoeffizient) | 1.86 |
| Dichte | 0.8108 @25 °C0.806 g/mL at 25 °C (lit.) |
| Löslichkeit | 5.7 mg/mL at 25 °Cinsoluble |
| Siedepunkt | 125.40 °C. @ 760.00 mm Hg125.4 °C @760 [mm Hg]124 °C (lit.) |
| Schmelzpunkt | -69 °C-80 °C (lit.) |
| Dampfdruck | 13.4 [mmHg]17.89hPa at 25℃ |
| Physical Description | LiquidClear colorless liquid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 779776.47777.67779.36781.05783.11778749780780.3778.2806821793742759768756794123.889951014.81020.81026.91033.29971041100010071012.610481011 |
| Collision Cross Section | 169.1 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3038771]163.1 Ų [M+H]+ [CCS Type: DT |
| Brechungsindex | n20/D 1.400(lit.) |
| Flammpunkt | 60 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Spezifische Wärmekapazität | Cp(liquid): 2.05 J/(g·K), at 25℃ |
| BRN | 773782 |
| Henry-Konstante | 2.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 17.07 |
| InChI | 1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 |
| InChIKey | HXVNBWAKAOHACI-UHFFFAOYSA-N |
| SMILES | CC(C)C(=O)C(C)C |
| LogP (Verteilungskoeffizient) | 1.58-1.86 at 23℃ |
| CAS Datenbank | 565-80-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Pentanone, 2,4-dimethyl-(565-80-0) |
| EPA chemische Informationen | 3-Pentanone, 2,4-dimethyl- (565-80-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]H332: Harmful if inhaled [Warning Acute toxicity, inhalation]P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Chemical: 3-Pentanone, 2,4-dimethyl-3-Pentanone, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pentanone, 2,4-dimethyl- 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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes changes in liver and kidney weights in 30-day intermittent inhalation studies of guinea pigs and ratsHuman inhalation of 460 mg/m3 for 3 hours causes lachrymation, headache, and cough[RTECS] May cause irritationHarmful by inhalation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Skin Sens. 1 (30.4%)Acute Tox. 4 (100%)STOT SE 3 (30.4%)STOT RE 2 (30.4%)Flammable liquid - category 2Acute toxicity - category 4Acute Tox. 4 * |
| Protective Action Criteria (PAC) | 2.3 [ppm]25 [ppm]150 [ppm] |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Toxicity Data | LC50 (rat) = 10,700 mg/m3/4hr |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1224 3/PG 2 |
| Zollcode | 29141990 |
| RTECS-Nr. | SA8575500 |
| R-Sätze (R) | 11-20-2017/11/20 |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 9-16-24/25 |
| Gefahrenklasse | 3Acute Tox. 4 InhalationFlam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
2,4-Dimethyl-3-pentanone is used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones.It is a carbonyl compound used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones. Isobutyrone is a very useful synthetic intermediate. It is an intermediate used to prepare α-aryl ketones. It is also used in Grignard reactions.