3-ベンゾイルプロピオン酸

3-Benzoylpropionic acid

HCID 72871CAS 2051-95-8
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)CCC(=O)c1ccccc1
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
分子式
C10H10O3
平均分子量
178.18 g/mol
単同位体質量
178.06299418

名称と識別子

優先名称
3-Benzoylpropionic acid
IUPAC
4-oxo-4-phenylbutanoic acid
現地名
3-ベンゾイルプロピオン酸
英語名
3-Benzoylpropionic acid
分子式
C10H10O3
分子量
178.18

名称と別名

3-Benzoylpropionic acid2051-95-84-Oxo-4-phenylbutanoic acid4-Oxo-4-phenylbutyric acid3-Benzoylpropanoic acidbeta-Benzoylpropionic acidBenzoylpropionic acidBenzenebutanoic acid, gamma-oxo-Propionic acid, 3-benzoyl-UV05GZ4D9ZCHEBI:64437NSC-2092
名称をさらに表示
3-ベンゾイルプロピオン酸4-オキソ-4-フェニル酪酸γ-オキソベンゼンブタン酸4-フェニル-4-オキソブタン酸4-オキソ-4-フェニルブタン酸4-フェニル-4-オキソ酪酸β-ベンゾイルプロピオン酸4-(フェニル)-4-オキソ酪酸γ-オキソベンゼン酪酸3-ベンゾイルプロパン酸3‐ベンゾイルプロピオン酸4-Phenyl-4-oxobutanoic acidBenzenebutanoic acid, .gamma.-oxo-SKL9173-Benzoyl3-benzoylpropionicLABOTEST-BB LT004525523-Benzoylpropinic acidB-BENZOYLPROPIONIC ACID
NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792

データベース識別子

CAS
2051-95-8
PubChem CID
72871
DTXSID
DTXSID4062149
ChEMBL
CHEMBL461681
ChEBI
CHEBI:64437
UNII
UV05GZ4D9Z
EC Number
218-135-0
Nikkaji
J95.768B

物性

構造計算による物性

XLogP
1.3
極性表面積
54.4 Ų
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
13

実験および物理化学的性質

Vapor Pressure0.0000973 [mmHg]
Physical DescriptionLight brown crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
114 · 114-117 °C(lit.)
沸点
270.41 °C · 270.41°C (rough estimate)
比重(密度)
1.1601 · 1.1601 (rough estimate)
屈折率
1.537 · 1.5370 (estimate)
貯蔵温度
2 · 2-8°C
溶解性
クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）

化学的性質

化学的特性white to cream crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.；There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).；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 Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；STOT SE 3 (95.8%)

法規制情報

Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk
3
tsca
TSCA listed
hs_code
29183000
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-36

化学と産業

用途と製造

General Manufacturing InformationBenzenebutanoic acid, .gamma.-oxo-: INACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

補足説明

定義ChEBI: A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4.

関連反応

62 件
反応記録を作成

関連ノート

読み込み中…