Acetone-1,3-dicarboxylic acid 1,3-丙酮二羧酸

CAS 542-05-2 MFCD00002711

化学结构图

542-05-2
SMILES: O=C(O)CC(=O)CC(=O)O

化学属性

Mol. FormulaC5H6O5
Mol. Weight146.10
Melting Point133°C
Density1.499
TSCAYes
Solubility可溶
Stability易吸潮
Appearance 无色针状结晶。熔点135℃（分解）。易溶于水和醇，不溶于氯仿和苯，微溶于醚及乙酸乙酯。
Boiling Point408.4°C at 760 mmHg

别名和识别编码

Chemical NameAcetone-1,3-dicarboxylic acid
CAS Number542-05-2
Alfabeta NameACETONEDICARBOXYLICACID 13-,
MDL NumberMFCD00002711
Synonym 3-Oxopentanedioic acid {LY} 3-Oxopentanedioic acid {} {LY} 3-Oxopentanedioic acid {} {} {LY} 3-Oxopentanedioic acid {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Oxopentanedioic acid {} {} {} {} {} {} {} {} {} {} {} {} {}
Beilstein Registry Number3,789
PubChem Substance ID68328
EC Number208-797-9
Reaxys-RN1447081
Merck Number68
Chemical Name Translation1,3-丙酮二羧酸
LabNetwork Molecule IDLN00173782
InChIInChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
Canonical SMILESO=C(CC(O)=O)CC(O)=O
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分类

  • {SNA} Building Blocks, C1 to C5, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • Carboxylic Acid Monomers, Materials Science, Monomers, Polymer Science
  • {SNA} Carboxylic Acid Monomers, Monomers, Polymer Science, 材料科学
  • {uni_hamburg} no charge; carboxylic acid; ketone; 1fragment

产品应用

  • 医药中间体，用于阿托品、山莨菪碱等抗胆碱药物。

相关文献及参考

  • For a more recent analogous example of the synthesis of azabicyclo[3.3.1]nonan-3-one derivatives, see: J. Med. Chem., 36, 3707 (1993).
  • For use in Robinson's classical one-step synthesis of pseudopelletierine, see: Org. Synth. Coll., 4, 816 (1963):
  • Merck:14,68
  • Merck:14,68 Beilstein:3,789
  • Short: EINECS
  • Short: III/5a
  • [1]. Sevcík P, et al. Carbon dioxide evolution in a Belousov-Zhabotinsky type oscillating reaction with acetonedicarboxylic acid. J Phys Chem A. 2007 Oct 11;111(40):10050-4.

安全信息

Warnings IRRITANT
WGK Germany3
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Signal word Warning
GHS Symbol
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37 Wear suitable gloves 戴适当手套；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R44 Risk of explosion if heated under confinement 密封下加热有爆炸危险
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • P337+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Storage condition -20°C, sealed storage, away from moisture {LY} -20°C, sealed storage, away from moisture 2-8°C 2-8°C储存 <0°C <;0 Hygroscopic {} {LY} -20°C, sealed storage, away from moisture {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} { {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moist
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Hazard Codes Xi

其他信息

  • 上游原料:发烟硫酸 --> 柠檬
  • Alfa Aesar:1,3-丙酮二羧酸,97% Acetone-1,3-dicarboxylic acid, 97%(542-05-2)
  • TCI Shanghai:丙酮二羧酸 Acetonedicarboxylic Acid,>;95.0%(T)(542-05-2)
  • F:3
  • 海关编码:29183000
  • 易溶于水和醇，不溶于轻石油、氯仿和苯，微溶于醚及乙酸乙酯；在热水、酸、碱、CO2 和丙酮中分解。
  • 图谱信息:1,3-丙酮二羧酸(542-05-2)红外图谱(IR2) 1,3-丙酮二羧酸(542-05-2)红外图谱(IR1)
  • Sigma Aldrich:542-05-2(sigmaaldrich)
  • 敏感性:Hygroscopic
  • 下游产品:6-乙酰氧基托品酮 --> 6-乙酰氧基托品 --> 1,3-丙酮二羧酸二乙酯 --> Α-甲酰基苯乙酸8-(1-甲基乙基)-8-氮杂双环[3.2.1]辛酯 --> Α-(羟甲基)苯乙酸8-(1-甲基乙基)-8-氮杂双环[3.2.1]辛-3-基酯 --> 托品酮 --> 6-羟基托品酮
  • 1,3-丙酮二羧酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 K0006 丙酮二羧酸 Acetonedicarboxylic Acid 250G 1070元 2014/06/02 K0006 丙酮二羧酸 Acetonedicarboxylic Acid 25G 226元 2010/06/21 173155000 1,3-丙酮二羧酸 1,3-Acetonedicarboxylic acid 96% 500 GR 2222元
  • 用途一:医药中间体，用于阿托品、山莨菪碱等抗胆碱药物。
  • 存储注意事项:氮气保护
  • MSDS 信息:3-Oxoglutaric acid(542-05-2).msds
  • MOL 文件:542-05-2.mol
  • Acros Organics:1,3-丙酮二羧酸 1,3-Acetonedicarboxylic acid, 96%(542-05-2)
  • 方法一:以柠檬酸为原料，在浓硫酸存在下脱甲酸制得。工业过程，在反应罐中先投入发烟硫酸，,冷却到50℃以下时在搅拌下分次加入柠檬酸。重量配料比为柠檬酸：发烟硫酸1：2.34.加料结束，升温至40-45℃，保温反应3h时，然后降温至10℃以下，滴加常水(保温在40℃以下)，然后冷至15℃左右，离心，用冰水冲洗，甩干得成品。

系列性分类

  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Organic Acids - Synthetic Reagents
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C1 to C5 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C1 to C5 - Carboxylic Acids
  1. Materials Science 材料科学
  2. Products for Polymer Science Research
  3. Monomers - Polymer Science
  4. Carboxylic Acid Monomers - Monomers
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Monomers
  4. Bisphenol and Sulfonyldiphenol Monomers
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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