2,4-Dimethylpentan-3-on
2,4-Dimethyl-3-pentanone
Grundinformationen
- CAS
565-80-0- Standard-SMILES
CC(C)C(=O)C(C)C- InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N- Summenformel
- C7H14O
- Durchschnittliche Molmasse
- 114,19 g/mol
- Monoisotopische Masse
- 114,10446507
Überblick
2,4-dimethyl-3-pentanone is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It is functionally related to a pentan-3-one.
Namen und Bezeichner
- Bevorzugter Name
- 2,4-Dimethyl-3-pentanone
- IUPAC
- 2,4-dimethylpentan-3-one
- Lokaler Name
- 2,4-Dimethylpentan-3-on
- Englischer Name
- 2,4-Dimethyl-3-pentanone
- Summenformel
- C7H14O
- Molmasse
- 114.19
Namen und Synonyme
2,4-DIMETHYL-3-PENTANONE2,4-Dimethylpentan-3-one565-80-0Diisopropyl ketone3-Pentanone, 2,4-dimethyl-DIISOPROPYLKETONEDTXSID3038771(iso-C3H7)2COUNII-7AAP3A50IGEINECS 209-294-77AAP3A50IGNSC 14662
Weitere Namen anzeigen
DIPKISOBUTYRONEIsopropyl ketoneTetramethylacetone3-pentanone,2,4-dimethyl-2,4-dimethyl-pentan-3-onepm2763isobutyron
PM 2763di-iso-propyl ketone3-PENTANONE,2,4-DIMETHYLNSC-14662DTXCID1018771CHEBI:877542,4Dimethylpentan3oneRefChem:82507
Datenbank-Bezeichner
- CAS
565-80-0- PubChem CID
- 11271
- DTXSID
DTXSID3038771- ChEMBL
CHEMBL3560924- ChEBI
CHEBI:87754- UNII
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 72,4
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesSchoenflies notation
LogP
1.86
1.86
Density0.8108 @25 °C
Solubility5.7 mg/mL at 25 °C
Boiling Point
125.40 °C. @ 760.00 mm Hg
125.4 °C @760 [mm Hg]
Melting Point-69 °C
Vapor Pressure13.4 [mmHg]
Physical Description
Liquid
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Collision Cross Section169.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
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)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P271, P272, P280, P302+P352, P303+P361+P353, P304+P340, P317, P319, P321, P333+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
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)
REACH registered substance: 2,4-dimethylpentan-3-one (EC: 209-294-7)
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes changes in liver and kidney weights in 30-day intermittent inhalation studies of guinea pigs and rats; Human inhalation of 460 mg/m3 for 3 hours causes lachrymation, headache, and cough; [RTECS] May cause irritation; Harmful by inhalation; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
Sicherheit und Schutzausrüstung
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
U.S. Production2023: <75,000 lb
Industry UsesSolvent
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
3-Pentanone, 2,4-dimethyl-: ACTIVE
Anwendungen
Verwenden2,4-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.
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