Isobutyrophenone (HCID 69144)

Namen und Bezeichner

Bevorzugter Name: Isobutyrophenone
IUPAC: 2-methyl-1-phenylpropan-1-one
Lokaler Name: Isobutyrophenon
Englischer Name: Isobutyrophenone
Summenformel: C10H12O
Molmasse: 148.2

Namen und Synonyme

Isobutyrophenone611-70-12-methyl-1-phenylpropan-1-oneIsopropyl phenyl ketone1-Propanone, 2-methyl-1-phenyl-Isopropyl phenyl ketonUNII-8L53972NTZDTXSID6048202iso-ButyrophenoneEINECS 210-275-01-PHENYL-2-METHYL-1-PROPANONEAI3-11204

Weitere Namen anzeigen

2-MethylpropiophenoneisobutyrophenonPHENYL ISOPROPYL KETONEISOBUTROPHENONEsobutyrophenonelsobutyrophenoneISOBUTYRYLBENZENE

8L53972NTZNSC 6552NSC-6552DTXCID4028177EC 210-275-02-METHYL-1-PHENYLPROPANONERefChem:1491242040-14-4

Datenbank-Bezeichner

CAS: 611-70-1
PubChem CID: 69144
DTXSID: DTXSID6048202
ChEMBL: CHEMBL3187314
UNII: 8L53972NTZ
EC Number: 210-275-0
Nikkaji: J47.812A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.59

Physikochemische Eigenschaften

Schmelzpunkt: 1 °C · 1 °C
Siedepunkt: 217 °C · 217 °C (lit.)
Dichte: 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
Dampfdruck: 1 mm · 1 mm Hg ( 50 °C)
Brechungsindex: 20 · n20/D 1.517(lit.)
Flammpunkt: 184 °F · 184 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Wasserlöslichkeit: immiscible
BRN: 774499 · 774499
Henry's Law Constant: 5.7 · 5.7×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey: BSMGLVDZZMBWQB-UHFFFAOYSA-N
SMILES: CC(C)C(=O)c1ccccc1
LogP: 2.73 · 2.73
CAS Datenbank: 611 · 611-70-1(CAS DataBase Reference)
NIST chemische Informationen: Isopropyl phenyl ketone(611-70-1)
EPA chemische Informationen: 1 · 1-Propanone, 2-methyl-1-phenyl- (611-70-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 70.4% (107 of 152) of all reports.

Warning

H315 (28.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 152 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 18-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1890

1-Propanone, 2-methyl-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (28.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29143900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1-Propanone, 2-methyl-1-phenyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenIsobutyrophenone is used as an internal standard in the determination of hydroxyzine hydrochloride and benzyl alcohol in injection solutions. It is also used in the preparation of alpha-hydroxyisobutyrophenone. Isobutyrophenone is employed as photosensitizer intermediate. It can react with bromoacetic acid ethyl ester to get 3-hydroxy-4-methyl-3-phenyl-valeric acid ethyl ester.

Darstellung · 1 Eintrag

synthetischeIsobutyrophenone synthesis: Benzene underwent a Friedel–Crafts acylation with isobutyryl chloride to synthesize isobutyrophenone. The reaction was performed using excess benzene as a replacement for a typical solvent and heat to reflux (88 °C) for a period of 3 hours. Any unreacted benzene was recovered after the reaction during the distillation process. A 66 % yield of isobutyrophenone was obtained from the solar synthesis, compared to a 44 % yield from an in-lab, electrical heating analysis.