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Cas Database |
| Name |
Benzenepropanoic acid, β-oxo-, methyl ester |
EINECS | 210-373-3 |
| CAS No. | 614-27-7 | Density | 1.131 g/cm3 |
| PSA | 43.37000 | LogP | 1.43240 |
| Solubility | N/A | Melting Point |
30-40℃ |
| Formula | C10H10O3 | Boiling Point | 250.5 °C at 760 mmHg |
| Molecular Weight | 178.188 | Flash Point | 104.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Methyl benzoylacetate;Methyl 3-oxo-3-phenylpropanoate;Methyl 3-oxo-3-phenylpropionate;Acetic acid, benzoyl-, methyl ester; |
Article Data | 134 |
Benzenepropanoic acid, β-oxo-, methyl ester Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydride In toluene; mineral oil Reflux; Inert atmosphere; | 100% |
| With sodium hydride In toluene; mineral oil at 95℃; | 100% |
| Stage #1: carbonic acid dimethyl ester With sodium hydride In toluene; mineral oil Inert atmosphere; Sealed tube; Reflux; Stage #2: acetophenone In toluene; mineral oil for 0.5h; Inert atmosphere; Sealed tube; | 98% |
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran Reflux; | 95% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 17h; Ambient temperature; | 92.4% |
| In tetrahydrofuran; hexane; N,N-dimethyl-formamide for 3h; Ambient temperature; Yield given; |
| Conditions | Yield |
|---|---|
| With Bis(3-morpholinylpropyl)phenylphosphine In dichloromethane | 89% |
- 67-56-1
methanol
- 73921-19-4
5-benzoyl-2,2-dimethyl-1,3-dioxane-4,6-dione
- 614-27-7
methyl 3-oxo-3-phenylpropionate
| Conditions | Yield |
|---|---|
| for 0.0833333h; microwave irradiation; | 89% |
- 67-56-1
methanol
- 201230-82-2
carbon monoxide
- 532-27-4
1-chloroacetophenone
- 614-27-7
methyl 3-oxo-3-phenylpropionate
| Conditions | Yield |
|---|---|
| With tributyl-amine; bis-triphenylphosphine-palladium(II) chloride at 110℃; under 7500.6 Torr; for 2h; | 86% |
| With bis-triphenylphosphine-palladium(II) chloride; N-benzyl-N,N,N-triethylammonium chloride; sodium acetate; triphenylphosphine at 80℃; under 7500.6 Torr; for 10h; | 70% |
| With palladium(II) acetylacetonate; tributyl-amine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene at 90℃; under 7500.75 Torr; for 15h; Inert atmosphere; | 68 %Chromat. |
| Conditions | Yield |
|---|---|
| With iron(II) chloride In ethanol at 80℃; for 6h; | 85% |
- 932-90-1, 622-31-1, 140461-24-1, 140461-25-2, 622-32-2
syn-benzaldehyde oxime
- 4891-38-7
phenylpropynoic acid methyl ester
A
- 614-27-7
methyl 3-oxo-3-phenylpropionate
B
- 100-47-0
benzonitrile
| Conditions | Yield |
|---|---|
| With sodium hydride In 1,4-dioxane; N,N-dimethyl-formamide 1.) r.t., 0.5 h, 2.) 0.5 h; | A 84% B n/a |
| Conditions | Yield |
|---|---|
| Stage #1: acetoacetic acid methyl ester With water; barium(II) oxide In toluene at 25 - 30℃; for 1h; Stage #2: benzoyl chloride In toluene at 25 - 30℃; for 2h; Stage #3: With methanol In toluene at 25 - 30℃; for 16h; | 84% |
- 100511-35-1
methyl 2-benzoyl-4-methylvalerate
A
- 614-27-7
methyl 3-oxo-3-phenylpropionate
B
- 20633-40-3
methyl 4-benzoyl-4-methylvalerate
- 100511-36-2
methyl c-2-hydroxy-3,3-dimethyl-2-phenyl-r-1-cyclobutanecarboxylate
| Conditions | Yield |
|---|---|
| In benzene for 3h; Irradiation; | A 83% B 1% C 8% |
| In benzene for 3h; Mechanism; Irradiation; | A 83% B 1% C 8% |
Benzenepropanoic acid, β-oxo-, methyl ester Specification
The Benzenepropanoic acid, β-oxo-, methyl ester, with the CAS registry number 614-27-7, is also known as Methyl benzoylacetate. Its EINECS number is 210-373-3. This chemical's molecular formula is C10H10O3 and molecular weight is 178.18. What's more, its systematic name is methyl 3-oxo-3-phenylpropanoate.
Physical properties of Benzenepropanoic acid, β-oxo-, methyl ester are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.512; (8)Molar Refractivity: 47.32 cm3; (9)Molar Volume: 157.4 cm3; (10)Polarizability: 18.75×10-24cm3; (11)Surface Tension: 40.3 dyne/cm; (12)Density: 1.131 g/cm3; (13)Flash Point: 104.6 °C; (14)Enthalpy of Vaporization: 48.78 kJ/mol; (15)Boiling Point: 250.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0216 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C10H10O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: WRGLZAJBHUOPFO-UHFFFAOYSA-N
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