4-(4-Methylphenyl)-4-oxobutanoic acid (HCID 244162)

名称と識別子

優先名称: 4-(4-Methylphenyl)-4-oxobutanoic acid
IUPAC: 4-(4-methylphenyl)-4-oxobutanoic acid
現地名: 4-(4-メチルフェニル)-4-オキソ酪酸
英語名: 3-(4-Methylbenzoyl)propionic acid
分子式: C11H12O3
分子量: 192.21

名称と別名

4619-20-94-Oxo-4-(p-tolyl)butanoic acid4-(4-Methylphenyl)-4-oxobutanoic acidPropionic acid, 3-p-toluoyl-ZYB7JU7CMX3-p-Toluoylpropionic acidNSC-54788beta-(4-Methylbenzoyl)propionic acid4-methyl-gamma-oxobenzenebutanoic acid.BETA.-(4-METHYLBENZOYL)PROPIONIC ACID4-METHYL-.GAMMA.-OXOBENZENEBUTANOIC ACIDZOLPIDEM TARTRATE IMPURITY C [EP IMPURITY]

名称をさらに表示

4-(4-メチルフェニル)-4-オキソ酪酸4-オキソ-4-p-トリルブタン酸γ-オキソ-4-メチルベンゼン酪酸3-(p-トルオイル)プロピオン酸3-(4-メチルベンゾイル)プロパン酸γ-オキソ-4-メチルベンゼンブタン酸3-(4-メチルベンゾイル)プロピオン酸4-オキソ-4-(4-メチルフェニル)ブタン酸4-(4-メチルフェニル)-4-オキソブタン酸β-カルボキシ-4'-メチルプロピオフェノン3-(4-メチルベゾイル)プロピオン酸4-(p-トリル)-4-オキソ酪酸4-(P-メチルフェニル)-4-オキソ酪酸4-オキソ-4-(P-トリル)ブタン酸3-(4-METHYLBENZOYL)PROPANOIC ACIDAURORA 7994AKOS BB-9554AKOS BBS-00003761Zolpidem Impurity 11Zolpidem EP Impurity CTolyoyl Propionic acidTolyloyl Propionic AcidMethylbenzoylpropionicacid

ZOLPIDEM TARTRATE IMPURITY C (EP IMPURITY)RefChem:514417610-285-93-(4-Methylbenzoyl)propionic acid4-(4-Methylphenyl)-4-oxobutyric acidMFCD00020541UNII-ZYB7JU7CMXBenzenebutanoic acid, 4-methyl-gamma-oxo-

データベース識別子

CAS: 4619-20-9
PubChem CID: 244162
DTXSID: DTXSID00288225
ChEMBL: CHEMBL1483046
UNII: ZYB7JU7CMX
EC Number: 610-285-9
Nikkaji: J27.619G

物性

構造計算による物性

XLogP: 1.9
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 127 · 127-130 °C(lit.)
沸点: 288.19 °C · 288.19°C (rough estimate)
比重(密度): 1.143 · 1.1430 (rough estimate)
屈折率: 1.534 · 1.5340 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.57 · 4.57±0.17(Predicted)
色: White to Almost white
水溶解度: 不溶性
BRN: 2099653 · 2099653
InChI: 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)C(=O)CCC(O)=O
CAS データベース: 4619 · 4619-20-9(CAS DataBase Reference)

化学的性質

化学的特性White to light beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 2915601990
risk_code: 36/37/38
化審法: (3)-4466
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3-(4-Methylbenzoyl)propionic acid can be used as an intermediate in agrochemical, pharmaceutical and dyestuff field

一般的な説明4-(4-Methylphenyl)-4-oxobutyric acid is an organic building block. It is a commercial corrosion inhibitor.

上流・下流製品情報

上流原料

下流製品

6-(p-tolyl)-4,5-dihydro-3(2H)-pyridazinone

サプライヤー50 社

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

常州市弘裕化工有限公司0519-89996110 13813691203 · [email protected]

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

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

4-(4-メチルフェニル)-4-オキソ酪酸

基本情報