Grundinformationen
- Standard-SMILES
CC(=O)c1ccc(CC(C)C)cc1- InChIKey
KEAGRYYGYWZVPC-UHFFFAOYSA-N- Summenformel
- C12H16O
- Durchschnittliche Molmasse
- 176,25 g/mol
- Monoisotopische Masse
- 176,12011513
Namen und Bezeichner
- Bevorzugter Name
- 4'-Isobutylacetophenone
- IUPAC
- 1-[4-(2-methylpropyl)phenyl]ethanone
- Englischer Name
- 4'-(2-Methylpropyl)acetophenone
- Summenformel
- C12H16O
- Molmasse
- 176.25
Namen und Synonyme
4'-Isobutylacetophenone38861-78-84-Isobutylacetophenonep-IsobutylacetophenoneEthanone, 1-[4-(2-methylpropyl)phenyl]-AML715RD20Ethanone, 1-(4-(2-methylpropyl)phenyl)-NSC-173015DTXSID6068147RefChem:506156DTXCID9039571254-159-8
Weitere Namen anzeigen
IBUPROFEN IMPURITY E4-Isobutylacetaphenone4’-Isobutylacetophenone4-IBAPNsc173015
1-(4-Isobutylphenyl)ethanonep-iso-Butylacetophenone1-[4-(2-methylpropyl)phenyl]ethanoneIbuprofen EP Impurity E1-[4-(2-methylpropyl)phenyl]ethan-1-one1-(4-Isobutylphenyl)ethan-1-oneAcetophenone, 4-isobutyl-MFCD00027393
Datenbank-Bezeichner
- CAS
38861-78-8- PubChem CID
- 93214
- DTXSID
DTXSID6068147- UNII
- AML715RD20
- EC Number
- 254-159-8
- Nikkaji
- J71.683I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 164
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index1411
Physikochemische Eigenschaften
- Siedepunkt
- 134 · 134-135°C 16mm
- Dichte
- 0 · 0,952 g/cm3
- Dampfdruck
- 0.75 Pa · 0.75Pa at 20℃
- Brechungsindex
- 1.518 · 1.5180
- Flammpunkt
- 54 °C · 54°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- soluble in Dichloromethane; Diethyl Ether; Ethyl Acetate; THF
- Aggregatzustand
- liquid
- Farbe
- Colorless to Yellow
- Wasserlöslichkeit
- Miscible with chloroform and methanol. Slightly miscible with water.
- BRN
- 1935275 · 1935275
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
- InChIKey
- KEAGRYYGYWZVPC-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(CC(C)C)C=C1)C
- LogP
- 3.4 at · 3.4 at 23℃
- CAS Datenbank
- 38861 · 38861-78-8(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4'-(2-Methylpropyl)acetophenone(38861-78-8)
- EPA chemische Informationen
- 1 · Ethanone, 1-[4-(2-methylpropyl)phenyl]- (38861-78-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (27.8%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (72.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (98.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H411 (99.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 151 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Regulatory InformationStatus: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25415
Hazard Classes and CategoriesFlam. Liq. 3 (27.8%)；Skin Irrit. 2 (72.2%)；Skin Sens. 1 (98.7%)；Aquatic Chronic 2 (99.3%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25415
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1224
- hs_code
- 29143990
- risk_code
- 10-40-52/53-43
- hazard_code
- Xn,N,Xi
- safety_code
- 16-36-22-61-36/37
- hazard_class
- 3.2
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationEthanone, 1-[4-(2-methylpropyl)phenyl]-: ACTIVE
Anwendungen
VerwendenA degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.
Darstellung
synthetischeSynthesis of 4-isobutylacetophenone: toluene and propylene are reacted with the participation of metal potassium, sodium carbonate and graphite, Alkylation on methyl to generate isobutylbenzene, Then with acetyl chloride in the participation of anhydrous aluminum trichloride to obtain the product.
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