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| CAS No.: | 823-36-9 |
|---|---|
| Name: | 2-Ethyl-1,3-cyclopentanedione |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C7H10O2 |
| Molecular Weight: | 126.155 |
| Synonyms: | 2-Ethylcyclopentane-1,3-dione;UNII-91A82TE3OS;1,3-Cyclopentanedione, 2-ethyl-; |
| EINECS: | 212-512-3 |
| Density: | 1.057 g/cm3 |
| Melting Point: | 172-175 °C |
| Boiling Point: | 232.9 °C at 760 mmHg |
| Flash Point: | 84.8 °C |
| Appearance: | off-white to yellow-beige crystalline powder |
| Safety: | 24/25 |
| PSA: | 34.14000 |
| LogP: | 0.94460 |
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| Conditions | Yield |
|---|---|
| With triethylsilane; boron trifluoride diethyl etherate In trifluoroacetic acid Ambient temperature; | 96% |
| With hydrogenchloride; sodium cyanoborohydride In tetrahydrofuran | 75% |
| With hydrogenchloride; sodium cyanoborohydride In tetrahydrofuran at 20℃; | 75% |
- 3859-41-4
1,3-cyclopentadione
- 75-07-0
acetaldehyde
A
- 823-36-9
2-ethyl-1,3-cyclopentanedione
B
- 1093646-55-9
C13H16O4
| Conditions | Yield |
|---|---|
| With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; L-proline In dichloromethane at 25℃; for 0.25h; | A 90% B 10% |
| Conditions | Yield |
|---|---|
| With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; L-proline In dichloromethane at 20℃; for 1h; Inert atmosphere; | 75% |
| With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; L-proline In dichloromethane at 20℃; for 48h; |
| Conditions | Yield |
|---|---|
| (i) semicarbazide*HCl, NaOAc, aq. EtOH, (ii) NaOH, HOCH2CH2OH; Multistep reaction; |
- 125113-33-9
2-(1-Ethoxy-propyl)-2-trimethylsilanyloxy-cyclobutanone
- 823-36-9
2-ethyl-1,3-cyclopentanedione
| Conditions | Yield |
|---|---|
| With Nafion-H; trifluoroacetic acid at 85℃; for 10h; Yield given; |
| Conditions | Yield |
|---|---|
| With 9,10-dihydroanthracene In 1,3,5-trimethyl-benzene at 210℃; Kinetics; Rate constant; different temperatures; ΔG(excit.)300, ΔH(excit.), ΔS(excit.); | A n/a B 88 % Chromat. |
- 17082-61-0
1,2-bis(trimethylsiloxy)cyclobutene
- 4744-10-9
dimethoxypropane
- 823-36-9
2-ethyl-1,3-cyclopentanedione
| Conditions | Yield |
|---|---|
| Stage #1: 1,2-bis(trimethylsiloxy)cyclobutene; dimethoxypropane With boron trifluoride diethyl etherate In dichloromethane at -78 - 20℃; for 4h; Stage #2: With trifluoroacetic acid for 24h; Heating; Further stages.; |
- 4933-67-9
(3-ethyl-2,4,5-trioxo-cyclopentyl)-glyoxylic acid ethyl ester
- 823-36-9
2-ethyl-1,3-cyclopentanedione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aq. HCl / Heating 2: (i) semicarbazide*HCl, NaOAc, aq. EtOH, (ii) NaOH, HOCH2CH2OH View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Na / ethanol 2: aq. HCl / Heating 3: (i) semicarbazide*HCl, NaOAc, aq. EtOH, (ii) NaOH, HOCH2CH2OH View Scheme |
- 14369-94-9
ethyl 4-oxoheptanoate
- 823-36-9
2-ethyl-1,3-cyclopentanedione
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol; 5,5-dimethyl-1,3-cyclohexadiene; water; dimethyl sulfoxide |
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Specification
The 2-Ethyl-1,3-cyclopentanedione, with the CAS registry number 823-36-9, is also known as 1,3-Cyclopentanedione, 2-ethyl-. It belongs to the product categories of Miscellaneous; Ketone. Its EINECS number is 212-512-3. This chemical's molecular formula is C7H10O2 and molecular weight is 126.15. What's more, its systematic name is 2-ethylcyclopentane-1,3-dione. When using it, you must avoid contact with eyes. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from strong oxidants. It is used as a drug intermediate.
Physical properties of 2-Ethyl-1,3-cyclopentanedione are: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.41; (8)ACD/KOC (pH 7.4): 17.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 32.64 cm3; (15)Molar Volume: 119.2 cm3; (16)Polarizability: 12.94×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.057 g/cm3; (19)Flash Point: 84.8 °C; (20)Enthalpy of Vaporization: 46.96 kJ/mol; (21)Boiling Point: 232.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0574 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-acetylcyclopentane-1,3-dione at the ambient temperature. This reaction will need reagents boron trifluoride etherate, triethylsilane and solvent trifluoroacetic acid. The yield is about 96%.
Uses of 2-Ethyl-1,3-cyclopentanedione: it can be used to produce 2-ethyl-3-pyrrolidin-1-yl-cyclopent-2-enone by heating. It will need reagent propanoic acid and solvent toluene with the reaction time of 6 hours. The yield is about 92%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCC(=O)C1CC
(2)Std. InChI: InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
(3)Std. InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N