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| CAS No.: | 1559-02-0 |
|---|---|
| Name: | Diethyl 1,1-cyclopropanedicarboxylate |
| Article Data: | 62 |
| Molecular Structure: | |
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|
|
| Formula: | C9H14O4 |
| Molecular Weight: | 186.208 |
| Synonyms: | 1,1-Cyclopropanedicarboxylicacid, diethyl ester (6CI,7CI,8CI,9CI);1,1-Bis(ethoxycarbonyl)cyclopropane;1,1-Dicarbethoxycyclopropane;Ethyl1,1-cyclopropanedicarboxylate;NSC 21376; |
| EINECS: | 216-321-6 |
| Density: | 1.164 g/cm3 |
| Melting Point: | 134-136 °C(lit.) |
| Boiling Point: | 219.2 °C at 760 mmHg |
| Flash Point: | 86.7 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25-23 |
| PSA: | 52.60000 |
| LogP: | 0.89280 |
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| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 12h; | 98% |
| With potassium carbonate; [bmim]Br In N,N-dimethyl-formamide at 20 - 70℃; | 94% |
| With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate In dimethyl sulfoxide at 20℃; for 24h; Alkylation; Cyclization; | 92% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 21℃; for 12h; | 97% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; sodium iodide In N,N-dimethyl-formamide Reflux; | 93% |
| With water; potassium carbonate; tetrabutylammomium bromide In benzene at 80℃; for 12h; | 85% |
| With tetrabutylammomium bromide; potassium carbonate at 120℃; Concentration; Temperature; | 83.47% |
- 584-08-7
potassium carbonate
- 106-93-4
ethylene dibromide
- 105-53-3
diethyl malonate
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
| Conditions | Yield |
|---|---|
| tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide | 88.7% |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; potassium hydrogencarbonate Reflux; | 80.77% |
- 64648-13-1, 81115-85-7, 81115-90-4
S-Ethenyl-S-(4-methylphenyl)-N-tolylsulfilimine
- 105-53-3
diethyl malonate
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran at 20℃; for 24h; Addition; | 76% |
- 56692-06-9
S-ethenyl-S-phenyl-N-(toluene-4-sulfonyl)sulfilimine
- 105-53-3
diethyl malonate
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran at 20℃; for 24h; Addition; | 35% |
- 106-93-4
ethylene dibromide
- 105-53-3
diethyl malonate
A
- 75-21-8
oxirane
B
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
C
- 107-21-1
ethylene glycol
| Conditions | Yield |
|---|---|
| With tetraethylammonium perchlorate In N,N-dimethyl-formamide electrolysis; | A n/a B 13% C n/a |
- 110-86-1
pyridine
- 18721-64-7
diethyl 2-(2-bromoethyl)-malonate
- 75-36-5
acetyl chloride
- 108-88-3
toluene
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
- 18721-64-7
diethyl 2-(2-bromoethyl)-malonate
- 141-52-6
sodium ethanolate
- 1559-02-0
diethyl cyclopropane-1,1-dicarboxylate
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Specification
The Diethyl cyclopropane-1,1-dicarboxylate is an organic compound with the formula C9H14O4. The IUPAC name of this chemical is diethyl cyclopropane-1,1-dicarboxylate. With the CAS registry number 1559-02-0, it is also named as 1,1-cyclopropanedicarboxylic acid, diethyl ester. The product's categories are Cyclopropanes; Simple 3-Membered Ring Compounds; Cycloalkanes; C8 to C9; Carbonyl Compounds; Esters. Besides, it is a clear colorless liquid, which should be stored in a cool and dry place.
Physical properties about Diethyl cyclopropane-1,1-dicarboxylate are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): 1.18; (3)ACD/LogD (pH 7.4): 1.18; (4)ACD/BCF (pH 5.5): 4.67; (5)ACD/BCF (pH 7.4): 4.67; (6)ACD/KOC (pH 5.5): 104.94; (7)ACD/KOC (pH 7.4): 104.94; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.473; (12)Molar Refractivity: 44.9 cm3; (13)Molar Volume: 159.9 cm3; (14)Polarizability: 17.8×10-24cm3; (15)Surface Tension: 42.4 dyne/cm; (16)Density: 1.164 g/cm3; (17)Flash Point: 86.7 °C; (18)Enthalpy of Vaporization: 45.56 kJ/mol; (19)Boiling Point: 219.2 °C at 760 mmHg; (20)Vapour Pressure: 0.121 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,2-dibromo-ethane and malonic acid diethyl ester. This reaction will need reagent NaOEt and solvent ethanol. The yield is about 52%.
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Uses of Diethyl cyclopropane-1,1-dicarboxylate: it can be used to produce cyclopropane-1,1-diyl-bis-methanol. It will need reagent LiAlH4 and diethyl ether.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C1(C(=O)OCC)CC1
(2)InChI: InChI=1/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
(3)InChIKey: KYYUCZOHNYSLFV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
(5)Std. InChIKey: KYYUCZOHNYSLFV-UHFFFAOYSA-N