Grundinformationen
- Standard-SMILES
CC(=O)C(C)(C)O- InChIKey
BNDRWEVUODOUDW-UHFFFAOYSA-N- Summenformel
- C5H10O2
- Durchschnittliche Molmasse
- 102,13 g/mol
- Monoisotopische Masse
- 102,06807956
Namen und Bezeichner
- Bevorzugter Name
- 3-Hydroxy-3-methyl-2-butanone
- IUPAC
- 3-hydroxy-3-methylbutan-2-one
- Englischer Name
- 3-Hydroxy-3-methyl-2-butanone
- Summenformel
- C5H10O2
- Molmasse
- 102.13
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
115-22-0- PubChem CID
- 8261
- DTXSID
DTXSID60870468- ChEBI
CHEBI:179407- UNII
- YYL6RC5VC2
- EC Number
- 204-073-1
- Nikkaji
- J95.395D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 84
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index
778;779
691;700
1262;1246;1238;1243;1247;1262
Physikochemische Eigenschaften
- Schmelzpunkt
- 84 · 84-85 °C
- Siedepunkt
- 140 · 140-141 °C (lit.)
- Dichte
- 0.971 g/mL · 0.971 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.415(lit.)
- Flammpunkt
- 108 °F · 108 °F
- storage temp.
- Flammables area
- Löslichkeit
- Soluble in chloroform.
- pka
- 13.28 · 13.28±0.29(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to yellow or light red
- BRN
- 1616385 · 1616385
- InChI
- 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
- InChIKey
- BNDRWEVUODOUDW-UHFFFAOYSA-N
- SMILES
- CC(=O)C(C)(C)O
- LogP
- 0.112 · 0.112 (est)
- CAS Datenbank
- 115 · 115-22-0(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Butanone, 3-hydroxy-3-methyl- (115-22-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29144000
- risk_code
- 10
- safety_code
- 23-24/25-22
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.
Darstellung
synthetischesynthesis of 3-Hydroxy-3-methyl-2-butanone: 19ml of concentrated sulfuric acid (98wt%) was slowly mixed with 100ml of water, then 13g of yellow mercury oxide was added within 1.5h, 84g (1.0mol) of 2-methyl-3-butyn-2-ol was added dropwise to the sulfuric acid solution containing mercury oxide at 65-75°C, Then the reaction was stirred at 65-75°C for 30min, cooled to room temperature after the reaction was completed, the reaction product was subjected to suction filtration, the filtrate after suction filtration was extracted with ether (3×20ml), and the organic phase after extraction was water and hydrogen carbonate respectively. Washed with sodium solution, the washed organic phase was dried with anhydrous magnesium sulfate, and then filtered, the filtered filtrate was concentrated by rotary evaporation and then distilled, and the 140°C fraction was collected, 45.6 g of light yellow liquid was obtained as 3-hydroxy-3-methyl-2-butanone, and the yield was 32.2%.
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