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  • 丁酰乙酸乙酯

    ethyl 3-oxohexanoate

化合物简介

Ethyl Butyrylacetate is used in the synthesis of pharmaceutical agents such as the anti-HIV agent (+/-)-Calanolide A.Also used in the synthesis of potent and selective polymerase inhibitors.

基本信息

CAS:3249-68-1
中文别名:3-氧己酸乙酯;3-氧代己酸乙酯;3-羰基己酸乙酯;
英文别名:butyryl acetic acid ethyl ester;FEMA No. 3683;n-PrCOCH2CO2Et;3-Ketohexanoic Acid Ethyl Ester;3-Oxohexanoic Acid Ethyl Ester;ethyl 3-oxo-hexanoate;Ethyl 3-oxohexanoate;EINECS 221-835-9;Hexanoic acid, 3-oxo-, ethyl ester;Hexanoic acid,3-oxo-,ethyl ester;Ethyl Butyrylacetate;ethyl 3-oxo-caproate;Ethyl 3-Ketohexanoate;ethyl 2-ethylacetoacetate;Ethyl butyroacetate;3-Oxo-hexanoic acid ethyl ester;Ethyl butyrylacetate;
分子式:C8H14O3
分子量:158.195
精确质量:158.094
Psa:43.37
Logp:1.3088

编号系统

MDL号:MFCD00009401
EINECS号:221-835-9

物化性质

外观与性状:无色液体
密度:0.989g/mLat 25°C(lit.)
沸点:104°C22mm Hg(lit.)
熔点:-44°C
闪点:173°F
折射率:n20/D 1.427(lit.)
水溶解性:IMMISCIBLE
稳定性:Stable. Incompatible with strong oxidizing agents.
储存条件:Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

安全信息

RTECS号:MO8420500
安全说明:S24/25
WGK Germany:3
海关编码:29183000

生产方法及用途

生产方法
用丙二酸二乙酯与丙酰氯缩合,然后脱羧制得该品。 甲亢治疗剂丙硫氧嘧啶的中间体。
用途
甲亢治疗剂丙硫氧嘧啶的中间体。

合成路线

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图谱

Predict 1H proton NMR


13C NMR : Predict


1H NMR : Predict


13C NMR : in CDCl3


1H NMR : 90 MHz in CDCl3


Mass spectrum (electron ionization)


Mass


IR : liquid film


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