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苯甲酰乙酸乙酯 | 94-02-0

苯甲酰乙酸乙酯
Ethyl benzoylacetate
94-02-0
C11H12O3
192.211183547974
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:苯甲酰乙酸乙酯结构式
7170
苯甲酰乙酸乙酯价格
名称和标识符
MDL MFCD00009196
InChIKey GKKZMYDNDDMXSE-UHFFFAOYSA-N
Inchi 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
SMILES O=C(CC(C1C=CC=CC=1)=O)OCC
BRN 0389
别名信息
- 中文别名 -
  • 苯甲酰乙酸乙酯
  • 3-氧代苯丙酸乙酯
  • 苯甲酰基乙酸乙酯
  • beta-氧代苯丙酸乙酯
  • Ethyl Benzoylacetate 苯甲酰乙酸乙酯
  • 苄酸乙酸乙酯
  • 3-氧-3-苯丙酸乙酯
- 英文别名 -
  • Ethyl 3-oxo-3-phenylpropanoate
  • Ethyl benzoylacetate,(Benzoylacetic acid ethyl ester)
  • Benzoylacetic acid ethyl ester
  • Ethyl Benzoylacetate
  • 3-Oxo-3-pyridin-3-yl-propionic acid ethyl ester
  • 3-phenyl-3-oxopropanoate
  • benzoylacetic ethyl ester
  • ethyl 3-oxo-3-phenylpropionate
  • ethyl 3-phenyl-3-oxopropionate
  • Ethyl benzovlacetate
  • ethyl2-benzoylacetate
  • Ethylbenzoylacetat
  • Ethylbeonzoyl acetate
  • FEMA 2423
  • phenylformyl acetic acid ethyl ester
  • 3-Oxo-3-phenylpropionic Acid Ethyl Ester
  • Ethyl 3-phenyl-3-oxopropanoate
  • Ethyl benzoyl acetate
  • Ethyl beta-oxobenzenepropanoate
  • ethylbenzoylacetate
  • Benzoylacetic acid, ethyl ester
  • Acetic acid, benzoyl-, ethyl ester
  • Benzenepropanoic acid, beta-oxo-, ethyl ester
  • 1-Ethoxy-3-phenylpropane-1,3-dione
  • FEMA No. 2423
  • K8CHJ4MKM0
  • Benzenepropanoic acid, .beta.-oxo-, ethyl ester
  • Acetic acid, benzoyl-, ethyl ester (6CI, 7CI, 8CI)
  • 3-Oxo-3-phenylpropanoic acid ethyl ester
  • 3-Oxo-3-phenylpropionic acid ethyl ester
  • 3-Phenyl-3-oxopropanoic acid ethyl ester
  • Ethyl 2-benzoylacetate
  • Ethyl 3-oxo-3-phenylpropionate
  • Ethyl benzoylacetate
  • Ethyl β-oxobenzenepropanoate
  • NSC 227214
  • NSC 6774
  • β-Oxobenzenepropanoic acid ethyl ester
  • Benzoylacetic Acid Ethyl Ester
  • Ethyl 3-Oxo-3-phenylpropionate
  • Ethyl benzoylacetate,95%
物化性质
实验特性
LogP 1.82250
PSA 43.37000
Merck 3767
折射率 n20/D 1.52(lit.)
n20/D 1.531
水溶性 不溶
沸点 265-270 °C(lit.)
熔点 < 0
闪点 华氏:284 °F
摄氏:140 °C
FEMA 2423
溶解度 alcohol: miscible
颜色与性状 不可用
溶解性 不可用
敏感性 Light Sensitive
密度 1.11 g/mL at 25 °C(lit.)
计算特性
精确分子量 192.07900
氢键供体数量 0
氢键受体数量 3
可旋转化学键数量 5
同位素质量 192.079
重原子数量 14
复杂度 205
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 1.9
互变异构体数量 3
表面电荷 0
拓扑分子极性表面积 43.4
国际标准相关数据
EINECS 227214
海关数据
海关编码 29183000
海关数据

中国海关编码:

2918300090

概述:

2918300090 其他含醛基或酮基不含其他含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

生产方法和用途
用途 用作黄酮药物的中间体、也用于合成彩色照相成色剂
生产方法 由乙酰乙酸乙酯钠盐与苯甲酸乙酯反应而得。由苯甲酸乙酯与乙酸乙酯用乙氧化钠缩聚而得。
合成路线

合成路线:1 步

反应条件:
参考文献:
A safe, economical method for the preparation of β-oxo esters
Clay, Ronald J.; Collom, Thomas A.; Karrick, Gregory L.; Wemple, James, Synthesis, 1993, (3), 290-2

合成路线:1 步

反应条件:
参考文献:
Microwave-assisted β-elimination of sulfoxides on KF/Al2O3 support under solvent-free conditions
Moghaddam, Firouz Matloubi; Baradjee, Ghasem Rezanejade, Journal of Sulfur Chemistry, 2005, 26(4-5), 325-329

合成路线:1 步

反应条件:
参考文献:
An unusual dianion equivalent from acylsilanes for the synthesis of substituted β-keto esters
Galliford, Chris V.; Scheidt, Karl A., Chemical Communications (Cambridge, 2008, (16), 1926-1928

合成路线:1 步

反应条件:
参考文献:
Development and application of a solution-phase automated synthesizer, 'ChemKonzert'
Machida, Kazuhiro; Hirose, Yoichiro; Fuse, Shinichiro; Sugawara, Tohru; Takahashi, Takashi, Chemical & Pharmaceutical Bulletin, 2010, 58(1), 87-93

合成路线:1 步

反应条件:
参考文献:
A novel synthetic method for β-keto esters
Qian, Hao; Ge, Chunrong; Huang, Xian, Journal of Chemical Research, 2007, (3), 160-161

合成路线:1 步

反应条件:
参考文献:
Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt
Rysak, Vincent; Dixit, Ruchi; Trivelli, Xavier; Merle, Nicolas; Agbossou-Niedercorn, Francine; et al, Catalysis Science & Technology, 2020, 10(14), 4586-4592

合成路线:1 步

反应条件:
参考文献:
Oxidation of alcohols with electrolytic manganese dioxide. Its application for the synthesis of insect pheromones
Tsuboi, Sadao; Ishii, Naomi; Sakai, Takashi; Tari, Isao; Utaka, Masanori, Bulletin of the Chemical Society of Japan, 1990, 63(7), 1888-93

合成路线:1 步

反应条件:
参考文献:
Base-Promoted Difunctionalization of Alkynes: One-Pot Synthesis of Polysubstituted Chromones+
Wang, Mengdan ; Cheng, Lu; Ma, Junying; Lu, Weiwei; Wang, Junling, European Journal of Organic Chemistry, 2023, 26(32),

合成路线:1 步

反应条件:
参考文献:
Iridium(III)-catalyzed C(3)-H Alkylation of Isoquinolines via Metal Carbene Migratory Insertion
Jha, Neha; Singh, Roushan Prakash; Saxena, Paridhi; Kapur, Manmohan, Organic Letters, 2021, 23(22), 8694-8698

合成路线:1 步

反应条件:
参考文献:
The construction of chiral 3-acyl bicyclolactams via a RuPHOX/Pd catalyzed asymmetric allylic substitution cascade of α-carbonylamides
Dong, Siqi; Xu, Shaofeng; Zou, Yashi; Li, Zhaodi; Xu, Kai; et al, Organic Chemistry Frontiers, 2023, 10(7), 1731-1737

合成路线:1 步

反应条件:
参考文献:
A process for the synthesis of β-keto esters using in-situ generated trimethylsilyl malonates
Wang, Xui; Monte, William T.; Napier, James J.; Ghannam, Aneen, Tetrahedron Letters, 1994, 35(50), 9323-6

合成路线:1 步

反应条件:
参考文献:
Electrochemical Oxidative Cyclization: Synthesis of Polysubstituted Pyrrole from Enamines
Chen, Zhiwei ; Shi, Guang; Tang, Wei; Sun, Jie; Wang, Wenxing, European Journal of Organic Chemistry, 2021, 2021(6), 951-955

合成路线:1 步

反应条件:
参考文献:
Preparing method and application of pyrazoloquinoline derivative
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Highly Diastereoselective and Enantioselective Synthesis of α-Hydroxy β-Amino Acid Derivatives: Lewis Base Catalyzed Hydrosilylation of α-Acetoxy β-Enamino Esters
Jiang, Yan; Chen, Xing; Zheng, Yongsheng; Xue, Zhouyang; Shu, Chang; et al, Angewandte Chemie, 2011, 50(32), 7304-7307

合成路线:1 步

反应条件:
参考文献:
Hydroalkoxylation of terminal and internal alkynes catalyzed by dinuclear gold(I) complexes with bridging Di(N-heterocyclic carbene) ligands
Marcheggiani, Elena; Tubaro, Cristina ; Biffis, Andrea; Graiff, Claudia ; Baron, Marco, Catalysts, 2020, 10(1),

合成路线:1 步

反应条件:
参考文献:
Method for preparing ethyl benzoyl acetate
, China, , ,

合成路线:1 步

反应条件:
参考文献:
tert-BuOK-Catalyzed condensation of ethyl diazoacetate to aldehydes and palladium-catalyzed 1,2-hydrogen migration for the synthesis of β-ketoesters under solvent-free conditions
Chen, Shufeng; Yuan, Fang; Zhao, Haiying; Li, Baoguo, RSC Advances, 2013, 3(31), 12616-12620

合成路线:1 步

反应条件:
参考文献:
Deoxygenation of oximes for the synthesis of pyrrolines via hydroimination cyclization
Han, Wencheng; Liu, Wen-Deng; Su, Junqi; Zhao, Jiannan, Organic & Biomolecular Chemistry, 2023, 21(16), 3350-3354

合成路线:1 步

反应条件:
参考文献:
Iridium-Catalyzed Enantioselective and Diastereoselective Hydrogenation of Racemic β'-Keto-β-Amino Esters via Dynamic Kinetic Resolution
Ling, Fei ; Wang, Yifan; Huang, An; Wang, Ze; Wang, Shiliang; et al, Advanced Synthesis & Catalysis, 2021, 363(20), 4714-4719

合成路线:1 步

反应条件:
参考文献:
The silver salt of 12-tungstophosphoric acid. A mild and selective catalyst for the synthesis of β-ketoesters via C-H insertion
Yadav, J. S.; Reddy, B. V. Subba; Purnima, K. V.; Jhansi, S.; Nagaiah, K.; et al, Catalysis Communications, 2008, 9(14), 2361-2364
相关文献
专业数据库参考
PubChemId 7170
参考资料
Reaxys RN 389944
Beilstein 389944
产品用途
用作黄酮药物的中间体、也用于合成彩色照相成色剂
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