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Ethyl pyruvate | 617-35-6

Product Name:Ethyl pyruvate

CAS No:617-35-6
MF:C5H8O3
MW:116.1152
MDL:MFCD00009123
CID:38979
PubChem ID:24849825
Introduction
      丙酮酸乙酯(ethyl pyruvate),又称2一氧代丙酸乙酯,常温下为无色透明液体,具有新鲜、甜润的花果香气,可用于苹果、柑橘、巧克力等香精的调配之中。丙酮酸乙酯是一种极其重要的有机合成中间体,在医药、农药、食品、化妆品等行业有广泛的用途。
Names and Identifiers
  • Ethyl pyruvate
  • Ethyl 2-oxopropionate
  • Pyruvic acid ethyl ester
  • Brenztraubensaeure-ethylester
  • 2-Oxo-propionic acid ethyl ester
  • ethyl 2-oxopropanoate
  • Pyruvic Acid-13C Eth
  • Pyruvic acid, ethyl ester
  • Propanoic acid, 2-oxo-, ethyl ester
  • Ethyl pyroracemate
  • Ethyl acetylformate
  • Ethyl alpha-ketopropionate
  • Ethyl pyruvate (natural)
  • FEMA No. 2457
  • Ethyl pyruvate, 98%
  • C5H8O3
  • 2-oxopropanoic acid ethyl ester
  • XXRCUYVCPSWGCC-UHFFFAOYSA-N
  • Pyruvic acid, ethyl ester (8CI)
  • 03O9
  • Pyruvic Acid Ethyl Ester
  • Ethyl pyruvate,98%
  • MDL:MFCD00009123
  • InChIKey:XXRCUYVCPSWGCC-UHFFFAOYSA-N
  • Inchi:1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
  • SMILES:O(C(C(C([H])([H])[H])=O)=O)C([H])([H])C([H])([H])[H]
  • BRN:1071466
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 116.04700
  • 氢键供体数量: 0
  • 氢键受体数量: 3
  • 可旋转化学键数量: 3
  • 同位素质量: 116.047344
  • 重原子数量: 8
  • 复杂度: 106
  • 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
  • 同位素原子计数: 0
  • 疏水参数计算参考值(XlogP): 0.4
  • 互变异构体数量: 2
  • 表面电荷: 0
  • 拓扑分子极性表面积: 43.4

Experimental Properties

  • LogP: 0.13850
  • PSA: 43.37000
  • Merck: 8021
  • 折射率: n20/D 1.404(lit.)
  • 水溶性: Miscible with water, ethanol and ether.
  • 沸点: 144 °C(lit.)
  • 熔点: -58°C
  • 闪点: 华氏:114.8 °F
    摄氏:46 °C
  • FEMA: 2457
  • 溶解度: 10g/l
  • 颜色与性状: 黄色透明液体
  • 溶解性: 溶于乙醇、乙醚、丙酮,微溶于水
  • 密度: 1.045 g/mL at 25 °C(lit.)
Security Information
  • Symbol: GHS02
  • WGK Germany:3
  • 安全说明:S16
  • 包装等级:III
  • 风险术语:R10
  • 危险等级:3
  • 危險品標誌: Xi Xi F F
  • 危险品运输编号:UN 3272 3/PG 3
  • 危害声明:H226
  • 警示性声明:P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
  • 提示语:警告
  • 储存条件:2-8°C
  • PackingGroup:III
  • 危险类别码:10
  • 信号词:Warning
  • TSCA:Yes
  • HazardClass:3
Customs Data
  • 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%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Catalysts: Silver triflate ,  2249872-40-8 Solvents: Methanol ;  18.5 h, 40 °C
Reference
Hydroalkoxylation of terminal and internal alkynes catalyzed by dinuclear gold(I) complexes with bridging Di(N-heterocyclic carbene) ligands
Marcheggiani, Elena; et al, Catalysts, 2020, 10(1),
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