Grundinformationen
- 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
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
- 7AAP3A50IG
- EC Number
- 209-294-7
- Nikkaji
- J6.514E
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
Experimentelle und physikochemische Eigenschaften
LogP1.86
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
Kovats Retention Index
779；776.47；777.67；779.36；781.05；783.11；778；779；781；783；783；749；779；783；780；779；780.3；778.2；783
806；806；821；793；742；759；768；749；756；794；794；123.88
995；1014.8；1020.8；1026.9；1033.2；997；1041；1000；995；1007；1012.6；1048；1007；1007；1011；1007；1011
Collision Cross Section169.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]；163.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]
Physikochemische Eigenschaften
- Schmelzpunkt
- -80 °C · -80 °C (lit.)
- Siedepunkt
- 124 °C · 124 °C (lit.)
- Dichte
- 0.806 g/mL · 0.806 g/mL at 25 °C (lit.)
- Dampfdruck
- 17.89 hPa · 17.89hPa at 25℃
- Brechungsindex
- 20 · n20/D 1.400(lit.)
- Flammpunkt
- 60 °F · 60 °F
- storage temp.
- Flammables area
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to yellow
- Wasserlöslichkeit
- insoluble
- Spezifische Wärmekapazität
- 2.05 J/ · Cp(liquid): 2.05 J/(g·K), at 25℃
- BRN
- 773782 · 773782
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 17.07 · 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
- 1.58 · 1.58-1.86 at 23℃
- CAS Datenbank
- 565 · 565-80-0(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Pentanone, 2,4-dimethyl-(565-80-0)
- EPA chemische Informationen
- 3 · 3-Pentanone, 2,4-dimethyl- (565-80-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225: 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)
Danger
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)
Status: Active Update: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
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%)；Skin Sens. 1 (30.4%)；Acute Tox. 4 (100%)；STOT SE 3 (30.4%)；STOT RE 2 (30.4%)
Flammable liquid - category 2；Acute toxicity - category 4
Flam. Liq. 2；Acute Tox. 4 *
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
2.3 [ppm]
25 [ppm]
150 [ppm]
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 10,700 mg/m3/4hr
Regulatorische Informationen
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)
Status: Active Update: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 2
- hs_code
- 29141990
- RTECS-Nr.
- SA8575500
- risk_code
- 11-20-2017/11/20
- hazard_code
- F,Xn
- safety_code
- 9-16-24/25
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
U.S. Production2023: <75,000 lb；2022: <75,000 lb；2021: <75,000 lb；2020: <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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Ergänzende Hinweise
DefinitionChEBI: 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.
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