Ethyl 2-(diethoxyphosphoryl)butanoate (HCID 229053)

名称と識別子

優先名称: Ethyl 2-(diethoxyphosphoryl)butanoate
IUPAC: ethyl 2-diethoxyphosphorylbutanoate
現地名: 2-ホスホノ酪酸トリエチル
英語名: TRIETHYL 2-PHOSPHONOBUTYRATE
分子式: C10H21O5P
分子量: 252.24

名称と別名

17145-91-4Triethyl 2-phosphonobutyrateEthyl 2-(diethoxyphosphoryl)butanoateethyl 2-diethoxyphosphorylbutanoateMFCD00041347Ethyl 2-(diethylphosphono)butyrateTriethyl 2-phosphonobutanoateethyl 2-diethylphosphonobutanoate.alpha.-(Diethylphosphono)butanoic acid, ethyl esterdiethyl 1-ethoxycarbonylpropylphosphonatea-Diethylphosphonobutanoic acid ethyl esterCS-0148079

名称をさらに表示

2-ホスホノ酪酸トリエチル2‐ホスホノ酪酸トリエチル2-ホスホノ酪酸トリエチル, 97%2-(ジエトキシホスフィニル)酪酸エチルエチル 2-(ジエトキシホスホリル)ブタノアートNSC 22423TRIETHYL-2-PHOSPHONOBUTANOATETriethyl 2-phosphonobutyrate,98%Triethyl alpha-phosphonobutyrateTriethyl 2-phosphonobutyrate 98%Triethyle2-phosphonobutyrate, 98%

triethyButanoic acid, 2-(diethoxyphosphinyl)-, ethyl esterButyric acid, 2-phosphono-, triethyl esterButyric acid, triethyl estertriethyl 2-phosphonobu-tyrateTriethyl-2-phosphono butyrateSCHEMBL1052265GYUCVQSNZFRDRL-UHFFFAOYSA-

データベース識別子

CAS: 17145-91-4
PubChem CID: 229053
EC Number: 627-866-8
Nikkaji: J103.544D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 61.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 9
重原子数: 16
形式電荷: 0
複雑度: 244

物理化学的性質

沸点: 152 · 152-154 °C14 mm Hg(lit.)
比重(密度): 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.432(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
比重: 1.064 · 1.064
色: 無色透明
水溶解度: 水と混和しないか、または混合しにくい。
BRN: 1789280 · 1789280
InChI: InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3
InChIKey: GYUCVQSNZFRDRL-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(P(OCC)(OCC)=O)CC

化学的性質

化学的特性clear colorless liquid

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 (91.1%): 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 (91.1%)

安全データ

wgk: 3
hs_code: 29310099
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Reactant used for preparation of furospinosulin-1 and analogs as hypoxia-selective antitumor agents, Aminoquinolines as beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors and potential anti-Alzheimers drugs, phenylpropanoic acid peroxisome proliferator-activated receptor (PPAR) α-selective agonists as nonalcoholic steatohepatitis (NASH)-preventive agents, PPAR agonists with phenethylphenylphthalimide skeleton derived from thalidomide-related LXR antagonists, notch-sparing γ-secretase inhibitors derived from PPAR agonist library and plakotenin via Diels-Alder reaction, as a potential anticancer agent, naturally found in Okinawan sponge of the genus Plakortis.