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| CAS No.: | 2049-80-1 |
|---|---|
| Name: | Diethyl allylmalonate |
| Article Data: | 145 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H16O4 |
| Molecular Weight: | 200.235 |
| Synonyms: | Malonicacid, allyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, 2-propenyl-,diethyl ester (9CI);(2-Propenyl)propanedioic acid diethyl ester;2-Allylmalonic acid diethyl ester;Allylmalonic acid diethyl ester;Diethyl1-butene-4,4-dicarboxylate;Diethyl 2-allyl-1,3-propanedioate;Diethyl2-allylmalonate;Diethyl 2-prop-2-enylmalonate;Diethyl 2-propenylmalonate;Ethyl allylmalonate;NSC 67393;NSC 8777; |
| EINECS: | 218-072-9 |
| Density: | 1.021 g/cm3 |
| Boiling Point: | 222.499 °C at 760 mmHg |
| Flash Point: | 92.778 °C |
| Solubility: | Not miscible or difficult to mix with water. |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 52.60000 |
| LogP: | 1.30490 |
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| Conditions | Yield |
|---|---|
| With tetrabutyl-ammonium chloride; potassium carbonate In dichloromethane; water at 80℃; for 45h; | 100% |
| 98% | |
| With P(MeNCH2CH2)3N In hexane; acetonitrile at 25℃; for 0.5h; | 94% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; potassium fluoride on basic alumina for 0.0833333h; Trost-Tsuji reaction; microwave irradiation; | 98% |
| With C29H29N2O2PPd; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 15h; Reagent/catalyst; Tsuji-Trost Allylation; Schlenk technique; Inert atmosphere; | 77% |
| With potassium fluoride on basic alumina; 1,2-bis-(diphenylphosphino)ethane; bis[1,2-bis(diphenylphosphino)ethane]palladium(0) In tetrahydrofuran for 4.5h; Ambient temperature; | 75% |
| Conditions | Yield |
|---|---|
| With pyridine; magnesium sulfate; 1,2-(p-MeOC6H4)2cyclobuten[=P(2,4,6-tri-t-BuPh)]2PdOTf at 50℃; for 12h; | 92% |
| With [bis(methyldiphenylsilyl)methyl]diphenylphosphine; pyridine; tetrabutyl ammonium fluoride; tris(dibenzylideneacetone)dipalladium (0) In 1,4-dioxane at 100℃; for 8h; Tsuji-Trost reaction; | 86% |
- 591-87-7
Allyl acetate
- 105-53-3
diethyl malonate
A
- 2049-80-1
(2-propenyl)propanedioic acid diethyl ester
B
- 3195-24-2
diallylmalonic acid diethyl ester
| Conditions | Yield |
|---|---|
| With C33H33N2O4PPd; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 15h; Reagent/catalyst; Tsuji-Trost Allylation; Schlenk technique; Inert atmosphere; | A 91% B 8% |
| With C48H47ClN2P2Pd(1+); potassium carbonate In N,N-dimethyl-formamide at 20℃; for 15h; Reagent/catalyst; Tsuji-Trost Allylation; Schlenk technique; Inert atmosphere; | A 22% B 78% |
| With aluminum oxide; triphenylphosphine; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran for 40h; Ambient temperature; | A 70% B 15% |
- 107-05-1
3-chloroprop-1-ene
- 105-53-3
diethyl malonate
- 2049-80-1
(2-propenyl)propanedioic acid diethyl ester
| Conditions | Yield |
|---|---|
| With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In acetonitrile at 50℃; for 7h; | 87% |
| With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In acetonitrile for 7h; | 87% |
- 74070-96-5
Phenyl-phosphonothioic acid S-allyl ester O-ethyl ester
- 105-53-3
diethyl malonate
A
- 2049-80-1
(2-propenyl)propanedioic acid diethyl ester
B
- 3195-24-2
diallylmalonic acid diethyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate; tetrakis(triphenylphosphine) palladium(0) at 80℃; for 0.666667h; Product distribution; | A 87% B 13% |
- 16515-85-8
triethyl pent-4-ene-1,2,2-tricarboxylate
- 2049-80-1
(2-propenyl)propanedioic acid diethyl ester
| Conditions | Yield |
|---|---|
| With sodium ethanolate In tetrahydrofuran for 1h; Inert atmosphere; | 87% |
- 35466-83-2
allyl methyl carbonate
- 105-53-3
diethyl malonate
A
- 2049-80-1
(2-propenyl)propanedioic acid diethyl ester
B
- 3195-24-2
diallylmalonic acid diethyl ester
| Conditions | Yield |
|---|---|
| With triphenylphosphine In water at 50℃; for 24h; | A 84% B 4% |
| With triphenylphosphine; Pd-Gr In tetrahydrofuran; dodecane for 4h; Heating; Title compound not separated from byproducts; | A 41 % Chromat. B 3 % Chromat. |
| With tris-(dibenzylideneacetone)dipalladium(0); 2,2’-(methylenedisulfanediyl)bis(1,3-benzothiazole) In tetrahydrofuran at 70℃; for 2h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Tsuji-Trost Allylation; chemoselective reaction; |
| Conditions | Yield |
|---|---|
| With sodium hydride In toluene at 20℃; for 16h; | 82% |
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran | 80% |
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Chemistry
Molecular structure of Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester (CAS NO.2049-80-1):
IUPAC Name: Diethyl 2-prop-2-enylpropanedioate
Molecular Weight: 200.23164 [g/mol]
Molecular Formula: C10H16O4
Density: 1.021 g/cm3
Boiling Point: 222.5 °C at 760 mmHg
Flash Point: 92.8 °C
Index of Refraction: 1.439
Molar Refractivity: 51.61 cm3
Molar Volume: 196 cm3
Surface Tension: 31.8 dyne/cm
Enthalpy of Vaporization: 45.9 kJ/mol
Vapour Pressure: 0.101 mmHg at 25 °C
XLogP3: 1.9
H-Bond Acceptor :4
Rotatable Bond Count: 8
Exact Mass: 200.104859
MonoIsotopic Mass: 200.104859
Topological Polar Surface Area: 52.6
Heavy Atom Count: 14
Canonical SMILES: CCOC(=O)C(CC=C)C(=O)OCC
InChI: InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey: GDWAYKGILJJNBB-UHFFFAOYSA-N
EINECS: 218-072-9
Product Categories: Pharmaceutical Intermediates; Aromatic Esters; TheMalonateRamificationProducts
Uses
Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester (CAS NO.2049-80-1) is used as raw materials for pharmaceutical and pesticide intermediates.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
HS Code: 29171990
Specification
Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester (CAS NO.2049-80-1) is also named as AI3-11069 ; Diethyl 2-(2-propenyl)-1,3-propanedioate ; Diethyl 2-(prop-2-enyl)malonate ; Diethyl 2-allylmalonate ; Diethyl allylmalonate ; Diethyl prop-2-enylpropanedioate ; Ethyl allylmalonate ; Malonic acid, allyl-, diethyl ester ; NSC 67393 ; NSC 8777 ; Propanedioic acid, 2-propenyl-, diethyl ester . Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester (CAS NO.2049-80-1) is clear colorless to slightly yellow liquid.