ETHYL 3,3-DIETHOXYPROPIONATE CAS#: 10601-80-6; 凯望编码 (ChemWhat Code): 65277
Identification
| 英文名 | ETHYL 3,3-DIETHOXYPROPIONATE |
| IUPAC Name | ethyl 3,3-diethoxypropanoate |
| 分子结构 |  |
| CAS编号 | 10601-80-6 |
| EINECS Number | 234-223-1 |
| MDL Number | MFCD00006400 |
| Beilstein Registry Number | 1772110 |
| 别名 | Ethyl 3,3-diethoxypropionate 10601-80-6 Propanoic acid, 3,3-diethoxy-, ethyl ester AI3-22276 EINECS 234-223-1 DTXSID70147476 NSC 83149 DTXCID0069967 234-223-1 Ethyl 3,3-diethoxypropanoate 3,3-Diethoxypropionic Acid Ethyl Ester ETHYL3,3-DIETHOXYPROPIONATE MFCD00009865 949D397DXS NSC-83149 3,3-Diethoxy-propionic acid ethyl ester ethyl-3,3-diethoxypropionate NCIOpen2_001167 ethyl 3.3-diethoxypropanoate SCHEMBL204730 UNII-949D397DXS ethyl 3,3-diethoxy-propanoate ethyl 3,3-diethoxy-propionate SCHEMBL4848156 Ethyl 3,3-diethoxypropanoate # SIALOQYKFQEKOG-UHFFFAOYSA- Ethyl beta,beta-diethoxypropionate BCP26807 NSC83149 CL4507 SBB054126 STL195590 AKOS005137982 AC-1404 CS-W015890 FE16070 PB19867 AS-11094 BP-12776 SY001043 beta,beta-diethoxypropionic acid ethyl ester DB-029743 D1962 Malonaldehydic acid ethyl ester diethylacetal NS00052076 EN300-43929 Ethyl 3,3-diethoxypropionate, 90%, technical grade F0001-0131 Z445152476 InChI=1/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3 |
| 分子式 | C9H18O4 |
| 分子量 | 190.24 |
| InChI | InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3 |
| InChI Key | SIALOQYKFQEKOG-UHFFFAOYSA-N |
| SMILES | CCOC(CC(=O)OCC)OCC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN117946106 | Preparation method of CDK8/19 inhibitor intermediate | 2024 |
| CN110437160 | Preparation method of uracil | 2019 |
| US2013/123230 | 2-Thiopyrimidinones | 2013 |
| US2010/317886 | SYNTHESIS OF ISOTOPICALLY-LABELED FUNCTIONALIZED DIENES | 2010 |
| US6472528 | Synthesis of substituted pyrazolopyrimidines | 2002 |
Physical Data
| Appearance | Colorless or yellowish liquid |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 80 | 7.50075 |
| 79 – 81 | |
| 102 – 105 | 19.5 |
| 92 – 95 | |
| 92 – 95 | 10.5 |
| 102 – 105 | 20 |
| 86 | 11 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.9691 | 4 | 20 |
| 0.9779 | 4 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 26.84 | 400 |
| COSY (Correlation Spectroscopy) | 1H, 1H | chloroform-d1 | 26.84 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 26.84 | 101 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 | |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | |
| Bands | film |
| Bands | neat liquid |
| Bands | neat (no solvent) |
| Bands | neat (no solvent) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium hydroxide In water for 0.75h; Reflux; | 97% |
| Stage #1: ethyl 3,3-diethoxypropanoate With water; sodium hydroxide at 100℃; for 1h; Stage #2: With hydrogenchloride In water Experimental Procedure Ref. F. Zaragoza et al, J. Med. Chem., 2005, 48(1), 306.To a 250 mL round-bottomed flask with magnetic stirring that contained ethyl 3,3- diethoxypropanoate (20.0 g, 102.0 mmol, colourless oil, 97 %), a previously prepared solution of NaOH (5.23 g, 131.0 mmol) in H20 (30 mL) was added. The resulting mixture was stirred to reflux (100 °C) during lh. After allowing it to temper, the mixture was acidified using HCl 37 % and it was extracted with AcOEt, 8x 20 mL. The resulting organic phase was washed with lx 20 mL NaCl sat., dried with Na2S04, filtered and concentrated to dryness. The obtained oil was confirmed to correspond to the title compound (15.9 g, 98.0 mmol, 96 %). | 96% |
| Stage #1: ethyl 3,3-diethoxypropanoate With sodium hydroxide In water at 100℃; for 1h; Stage #2: With hydrogenchloride In water Experimental Procedure Example 25 Preparation of 3,3-diethoxypropanoic acid Ref. . To a 250 mL round-bottomed flask with magnetic stirring that contained ethyl 3,3-diethoxypropanoate (20.0 g, 102.0 mmol, colourless oil, 97 %), a previously prepared solution of NaOH (5.23 g, 131.0 mmol) in H2O (30 mL) was added. The resulting mixture was stirred to reflux (100 °C) during 1h. After allowing it to temper, the mixture was acidified using HCl 37 % and it was extracted with AcOEt, 8x 20 mL. The resulting organic phase was washed with 1x 20 mL NaCl sat., dried with Na2SO4, filtered and concentrated to dryness. The obtained oil was confirmed to correspond to the title compound (15.9 g, 98.0 mmol, 96 %). | 96% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | 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 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 190.24 |
| logP | 1.134 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 44.76 |
| Rotatable Bond (RotB) | 8 |
| Matching Veber Rules | 2 |
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