CAS 38861-78-8 4'-Isobutylacetophenone (HCID 93214)

名称と識別子

優先名称: 4'-Isobutylacetophenone
IUPAC: 1-[4-(2-methylpropyl)phenyl]ethanone
現地名: 4'-イソブチルアセトフェノン
英語名: 4'-(2-Methylpropyl)acetophenone
分子式: C12H16O
分子量: 176.25

名称と別名

4'-Isobutylacetophenone38861-78-84-Isobutylacetophenonep-IsobutylacetophenoneEthanone, 1-[4-(2-methylpropyl)phenyl]-AML715RD20Ethanone, 1-(4-(2-methylpropyl)phenyl)-NSC-173015DTXSID6068147RefChem:506156DTXCID9039571254-159-8

名称をさらに表示

4'-イソブチルアセトフェノンp-イソブチルアセトフェノン4'-(2-メチルプロピル)アセトフェノン4イソブチルアセトフェノンP-ISO-ブチルアセトフェノンIBUPROFEN RELATED COMPOUND C (4-イソブチルアセトフェノン)4′-イソブチルアセトフェノン1-[4-(2-メチルプロピル)フェニル]エタン-1-オン1-アセチル-4-(2-メチルプロピル)ベンゼン4′-(2-メチルプロピル)アセトフェノンp-イソブチル-α-メチルベンズアルデヒド1-(4-イソブチルフェニル)エタノン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

データベース識別子

CAS: 38861-78-8
PubChem CID: 93214
DTXSID: DTXSID6068147
UNII: AML715RD20
EC Number: 254-159-8
Nikkaji: J71.683I

物性

構造計算による物性

XLogP: 3.3
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: 3
重原子数: 13
形式電荷: 0
複雑度: 164

実験および物理化学的性質

Kovats Retention Index1411

物理化学的性質

沸点: 134 · 134-135°C 16mm
比重(密度): 0 · 0,952 g/cm3
蒸気圧: 0.75 Pa · 0.75Pa at 20℃
屈折率: 1.518 · 1.5180
闪点: 54 °C · 54°C
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Dichloromethane; Diethyl Ether; Ethyl Acetate; THF
外見: liquid
色: Colorless to Yellow
水溶解度: クロロホルムおよびメタノールと混和します。水とわずかに混和する。
BRN: 1935275 · 1935275
主な用途: 医薬品（低分子化合物）
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 データベース: 38861 · 38861-78-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4'-(2-Methylpropyl)acetophenone(38861-78-8)
EPAの化学物質情報: 1 · Ethanone, 1-[4-(2-methylpropyl)phenyl]- (38861-78-8)

化学的性質

化学的特性Clear Colourless Oil

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

Regulatory InformationStatus: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25415

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 1224
hs_code: 29143990
risk_code: 10-40-52/53-43
化審法: (3)-2928
消防法: 危-4-3-III
hazard_code: Xn,N,Xi
safety_code: 16-36-22-61-36/37
hazard_class: 3.2
packing_group: III
Hazard Classifications: Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationEthanone, 1-[4-(2-methylpropyl)phenyl]-: ACTIVE

応用分野 · 2 件

使用A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.

一般的な説明4'-(2-Methylpropyl)acetophenone, also known as Ibuprofen EP Impurity E, is an impurity of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID). It works by blocking your body's production of certain natural substances that cause inflammation.

調製方法 · 1 件

製造方法Synthesis 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.

上流・下流製品情報

上流原料

イソブチルベンゼン塩化アルミニウム(III)カリウム黒鉛 1-(4-イソブチルフェニル)エタノール DL-2-(4-Carboxyphenyl)propionic Acid rac a-Hydroxy Ibuprofen 1-ヒドロキシイブプロフェン 4-イソブチル安息香酸 RAC 2-(4-ホルミルフェニル)プロピオン酸(IBUPROFEN IMイブプロフェン不純物K 1-Oxo Ibuprofen 4-アセチル安息香酸

下流製品

4-イソブチルベンズアルデヒド

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

常州帝通化工有限公司+86-0519-88298848 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

天津始加生物医药科技有限公司15022261580 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

化合物ノート

読み込み中…

4'-イソブチルアセトフェノン

基本情報