Isobutyrophenone (HCID 69144)

名称と識別子

優先名称: Isobutyrophenone
IUPAC: 2-methyl-1-phenylpropan-1-one
現地名: イソブチロフェノン
英語名: Isobutyrophenone
分子式: C10H12O
分子量: 148.2

名称と別名

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

名称をさらに表示

イソブチロフェノン2-メチル-1-フェニル-1-プロパノンα-メチルプロピオフェノンフェニル(1-メチルエチル)ケトンフェニルイソプロピルケトン(2-メチル-1-オキソプロピル)ベンゼン1-フェニル-2-メチル-1-プロパノン2-ベンゾイルプロパンイソブチリルベンゼン2-メチル-1-フェニルプロパン-1-オンイソプロピルフェニルケトン2-MethylpropiophenoneisobutyrophenonPHENYL ISOPROPYL KETONEISOBUTROPHENONEsobutyrophenonelsobutyrophenoneISOBUTYRYLBENZENE

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 132

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.59

物理化学的性質

融点: 1 °C · 1 °C
沸点: 217 °C · 217 °C (lit.)
比重(密度): 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
蒸気圧: 1 mm · 1 mm Hg ( 50 °C)
屈折率: 20 · n20/D 1.517(lit.)
闪点: 184 °F · 184 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 油
色: 無色
水溶解度: 混和しない
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 データベース: 611 · 611-70-1(CAS DataBase Reference)
NISTの化学物質情報: Isopropyl phenyl ketone(611-70-1)
EPAの化学物質情報: 1 · 1-Propanone, 2-methyl-1-phenyl- (611-70-1)

化学的性質

化学的特性clear colorless to very slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29143900
risk_code: 36/37/38
化審法: (3)-2673
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

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

応用分野 · 1 件

使用Isobutyrophenone 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.

調製方法 · 1 件

製造方法Isobutyrophenone 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.