アセト酢酸プロピル

Propyl acetoacetate

HCID 74507

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1779-60-8
標準SMILES: CCCOC(=O)CC(C)=O
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
分子式: C7H12O3
平均分子量: 144.17 g/mol
単同位体質量: 144.07864424

名称と識別子

優先名称: Propyl acetoacetate
IUPAC: propyl 3-oxobutanoate
現地名: アセト酢酸プロピル
英語名: ACETOACETIC ACID N-PROPYL ESTER
分子式: C7H12O3
分子量: 144.17

名称と別名

Propyl acetoacetate1779-60-8Propyl 3-oxobutanoateBUTANOIC ACID, 3-OXO-, PROPYL ESTERn-propyl acetoacetateDHP3NNH2R6EINECS 217-223-6NSC-42862AI3-19258DTXSID60170394NSC 42862RefChem:869726

名称をさらに表示

アセト酢酸プロピル3-オキソ酪酸プロピル3-オキソブタン酸プロピル3-オキソブタン酸プロピルエステルアセト酢酸N-プロピルエステルアセト酢酸N-プロピルプロピル 3-オキソブタノアート3-oxo-butanoicacipropylesterPropyl 3-oxo-butyratePropyl Acetoacetate >Acetoacetic n-propyl ester3-Oxobutanoic acid propyl ester

DTXCID4092885217-223-6Acetoacetic acid n-propyl esterAcetoacetic acid, propyl esterpropylacetoacetateMFCD00059405Acetoacetic Acid Propyl EsterAcetoacetic n-propyl ester

データベース識別子

CAS: 1779-60-8
PubChem CID: 74507
DTXSID: DTXSID60170394
UNII: DHP3NNH2R6
EC Number: 217-223-6
Nikkaji: J101.362I

物性

構造計算による物性

XLogP: 0.8
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 158 · 158-160 °C(Solv: ethyl ether (60-29-7))
沸点: 194 °C · 194 °C
比重(密度): 1.01 · 1.01
屈折率: 1.42 · 1.4200-1.4240
酸解離定数(Pka): 10.69 · 10.69±0.46(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
InChI: 1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
SMILES: CCCOC(=O)CC(C)=O
LogP: 0.877 · 0.877 (est)

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 (50%): 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 2 reports by companies from 2 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 InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

法規制情報

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

安全データ

wgk: WGK 3
hs_code: 2918300090
化審法: (2)-1475
消防法: 危-4-3-III
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Propyl Acetoacetate is used as a reagent in the synthesis of 3,4-dihydropyrimidin-2(1H)-ones as a novel class of potent and selective A2B adenosine receptor antagonists.