4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid

HCID 219390

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 5333-34-6
標準SMILES: COc1ccc(C(=O)CCC(=O)O)cc1OC
InChIKey: BUAYFJKMVBIPKA-UHFFFAOYSA-N
分子式: C12H14O5
平均分子量: 238.24 g/mol
単同位体質量: 238.08412354

名称と識別子

優先名称: 4-(3,4-Dimethoxyphenyl)-4-oxobutanoic acid
IUPAC: 4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
英語名: 4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID
分子式: C12H14O5
分子量: 238.24

名称と別名

4-(3,4-dimethoxyphenyl)-4-oxobutanoic acidRefChem:512866675-326-55333-34-64-(3,4-Dimethoxyphenyl)-4-oxobutyric acid3-(3,4-dimethoxybenzoyl)propionic acidMFCD000332864-(3,4-dimethoxyphenyl)-4-oxo-butanoic acid60890-29-13-veratroylpropionic acidNSC625SCHEMBL1527427

名称をさらに表示

4-(3,4-dimethoxyphenyl)-4-oxobutanoate3,4-Dimethoxy-γ-oxobenzenebutanoic acid3,4-Dimethoxy-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3,4-dimethoxy-γ-oxo-

SCHEMBL29923058DTXSID20277070NSC-625AKOS000117614ss-[3,4-Dimethoxybenzoyl]-propionsaure3,4-Dimethoxy-?-oxobenzenebutanoic acid2,3-DIMETHOXYBENZOYLPROPANOIC ACIDAS-65251

データベース識別子

CAS: 5333-34-6
PubChem CID: 219390
DTXSID: DTXSID20277070
EC Number: 675-326-5
Nikkaji: J1.396.263D

物性

構造計算による物性

XLogP: 1
極性表面積: 72.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 17
形式電荷: 0
複雑度: 276

物理化学的性質

融点: 159 · 159-161°C
沸点: 432.9 · 432.9±35.0 °C(Predicted)
比重(密度): 1.211 · 1.211±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 4.51 · 4.51±0.17(Predicted)
CAS データベース: 5333 · 5333-34-6

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 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.