Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester

HCID 97734CAS 3788-94-1

基本情報

標準SMILES: CCOC=C(C(C)=O)C(=O)OCC
InChIKey: FNASCUBBFNCFQO-UHFFFAOYSA-N
分子式: C9H14O4
平均分子量: 186.2 g/mol
単同位体質量: 186.08920893

名称と識別子

優先名称: Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
IUPAC: ethyl 2-(ethoxymethylidene)-3-oxobutanoate

名称と別名

3788-94-1Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl esterRefChem:330711ethyl 2-(ethoxymethylene)-3-oxobutanoateethyl 2-(ethoxymethylene)-3-oxo-butanoateethyl 2-(ethoxymethylidene)-3-oxobutanoate2-(Ethoxymethylene)-3-oxobutanoic acid ethyl esterEthyl 2-Acetyl-3-ethoxyacrylateMFCD067973112-Acetyl-3-ethoxyacrylic Acid Ethyl Esterethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoateButanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester, (2Z)-

名称をさらに表示

SCHEMBL1186674FNASCUBBFNCFQO-UHFFFAOYSA-NDTXSID501210782ethyl 2-ethoxymethyleneacetoacetateethyl 2-ethoxymethylene-acetoacetateethyl 2-acetyl-3-ethoxy-2-propenoateAB55626NS00047091

データベース識別子

CAS: 3788-94-1
PubChem CID: 97734
DTXSID: DTXSID501210782
EC Number: 223-259-3

物性

構造計算による物性

XLogP: 1
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 218

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.