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Cas Database |
| Name |
Methyl 5-oxopentanoate |
EINECS | N/A |
| CAS No. | 6026-86-4 | Density | 1.013 g/cm3 |
| PSA | 43.37000 | LogP | 0.52860 |
| Solubility | N/A | Melting Point |
200-201 °C (decomp) |
| Formula | C6H10O3 | Boiling Point | 189.1 °C at 760 mmHg |
| Molecular Weight | 130.144 | Flash Point | 72.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Glutaraldehydicacid, methyl ester (6CI,7CI,8CI);5-Oxopentanoic acid methyl ester;Methyl4-formylbutanoate;Methyl 4-formylbutyrate;Methyl 5-oxopentanoate;Methyl5-oxovalerate;Methyl glutaraldehydate;Methyl g-formylbutyrate;g-Formylbutyric acid methyl ester; |
Article Data | 100 |
Methyl 5-oxopentanoate Synthetic route
- 14273-92-8
methyl 5-hydroxypentanoate
- 6026-86-4
methyl 4-formylbutanoate
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; triethylamine In dichloromethane; dimethyl sulfoxide at -78 - 0℃; for 0.833333h; stereoselective reaction; | 99% |
| Stage #1: methyl 5-hydroxypentanoate With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 0.5h; Swern oxidation; Inert atmosphere; Stage #2: With triethylamine In dichloromethane at -78 - 20℃; Swern oxidation; Inert atmosphere; Stage #3: With water; ammonium chloride In dichloromethane | 95% |
| Stage #1: methyl 5-hydroxypentanoate With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 0.5h; Stage #2: With triethylamine In dichloromethane at -78℃; | 95% |
| Conditions | Yield |
|---|---|
| With 2,6-dimethylpyridine; hydrogen; palladium on activated charcoal | 95% |
| With 2,6-dimethylpyridine; hydrogen; palladium on activated charcoal In tetrahydrofuran | 77% |
| With triethylsilane; palladium on activated charcoal for 1h; Ambient temperature; | 72% |
| Conditions | Yield |
|---|---|
| Stage #1: methanol; cyclopentene With sodium hydrogencarbonate; ozone In dichloromethane at -78℃; Stage #2: With acetic anhydride; triethylamine In dichloromethane at 0℃; for 4.25h; Inert atmosphere; | 95% |
| With oxygen; sodium hydrogencarbonate; ozone In dichloromethane at -78℃; | 92% |
| Stage #1: methanol; cyclopentene With sodium hydrogencarbonate; ozone In dichloromethane at -78℃; Stage #2: With acetic anhydride; triethylamine In dichloromethane; benzene for 4h; | 89% |
- 6026-86-4
methyl 4-formylbutanoate
| Conditions | Yield |
|---|---|
| With (Bu4N)2S2O8 In 1,2-dichloro-ethane at 80℃; for 0.5h; oxidative cleavage; | 91% |
| Conditions | Yield |
|---|---|
| With potassium osmate(VI); sodium periodate In tetrahydrofuran; water at 20℃; for 3h; | 76% |
| With potassium osmate(VI) dihydrate; sodium periodate In tetrahydrofuran; water at 20℃; for 3h; | 59% |
| With sodium periodate; potassium osmate monohydrate In tetrahydrofuran; water at 20℃; for 3h; | |
| Stage #1: methyl 5-hexenoate With ozone In dichloromethane at -78℃; for 1h; Stage #2: With dimethylsulfide In dichloromethane at -78 - 20℃; |
- 30428-74-1
methyl 4-(N,N-diethylcarbamoyl)butyrate
- 6026-86-4
methyl 4-formylbutanoate
| Conditions | Yield |
|---|---|
| With Schwartz's reagent for 0.25h; | 74% |
| Conditions | Yield |
|---|---|
| With pyridine; ozone In methanol for 2h; Ring cleavage; | 68% |
| With ozone In methanol at -78℃; | 34% |
| With dimethylsulfide; ozone In methanol at -78℃; |
| Conditions | Yield |
|---|---|
| Stage #1: 3,4,5,6-tetrahydro-2H-pyran-2-one; methanol With triethylamine at 20℃; for 18h; Stage #2: With sulfur trioxide pyridine complex; dimethyl sulfoxide; triethylamine at 20℃; for 14h; | 65% |
| With sulfuric acid; pyridinium chlorochromate 1) reflux, 5 h, 2) CH2Cl2,, 23 deg C, 2 h; Yield given. Multistep reaction; | |
| Stage #1: 3,4,5,6-tetrahydro-2H-pyran-2-one; methanol With sulfuric acid at 70℃; for 5h; Stage #2: With pyridinium chlorochromate In dichloromethane at 20℃; for 2h; Further stages.; | |
| Stage #1: 3,4,5,6-tetrahydro-2H-pyran-2-one; methanol With sulfuric acid for 12h; Reflux; Stage #2: With pyridinium chlorochromate In dichloromethane at 29℃; for 5h; | |
| Stage #1: 3,4,5,6-tetrahydro-2H-pyran-2-one; methanol With sulfuric acid Reflux; Stage #2: With oxalyl dichloride In dichloromethane; dimethyl sulfoxide at -78℃; for 0.5h; Inert atmosphere; Schlenk technique; Stage #3: With triethylamine In dichloromethane; dimethyl sulfoxide at 20℃; for 2h; Inert atmosphere; Schlenk technique; |
| Conditions | Yield |
|---|---|
| Stage #1: cyclopentene With sodium hydrogencarbonate; ozone In methanol; dichloromethane; benzene at 78℃; Stage #2: acetic anhydride With triethylamine In methanol; dichloromethane; benzene at 0℃; for 4h; Inert atmosphere; | 60% |
| With oxygen; sodium hydrogencarbonate; ozone; triethylamine 1.) CH2Cl2, CH3OH, -70 deg C, 1.34 h, 2.) CH2Cl2, CH3OH, a) -20 deg C, 5 h, b) 8 deg C, 15 h; Yield given. Multistep reaction; |
- 186581-53-3, 908094-01-9
diazomethane
- 142-29-0
cyclopentene
A
- 6026-86-4
methyl 4-formylbutanoate
B
- 1119-40-0
Dimethyl glutarate
C
- 111-30-8
Glutaraldehyde
| Conditions | Yield |
|---|---|
| Stage #1: cyclopentene With ozone In dichloromethane at -78℃; Stage #2: With Merrifield resin-bound piperidine In dichloromethane at 20℃; for 24h; Stage #3: diazomethane In dichloromethane; ethyl acetate | A 59% B 14% C 23% |
Methyl 5-oxopentanoate Specification
The Methyl 5-oxopentanoate, with the CAS registry number 6026-86-4, is also known as Pentanoic acid, 5-oxo-, methyl ester. This chemical's molecular formula is C6H10O3 and molecular weight is 130.1418. Its systematic name is called methyl 5-oxopentanoate.
Physical properties of Methyl 5-oxopentanoate: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): 0.33; (4)ACD/BCF (pH 5.5): 1.05; (5)ACD/BCF (pH 7.4): 1.05; (6)ACD/KOC (pH 5.5): 35.96; (7)ACD/KOC (pH 7.4): 35.96; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.41; (11)Molar Refractivity: 31.8 cm3; (12)Molar Volume: 128.3 cm3; (13)Surface Tension: 31.6 dyne/cm; (14)Density: 1.013 g/cm3; (15)Flash Point: 72.1 °C; (16)Enthalpy of Vaporization: 42.53 kJ/mol; (17)Boiling Point: 189.1 °C at 760 mmHg; (18)Vapour Pressure: 0.579 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=CCCCC(=O)OC
(2)InChI: InChI=1/C6H10O3/c1-9-6(8)4-2-3-5-7/h5H,2-4H2,1H3
(3)InChIKey: YBTZROCKNUIONO-UHFFFAOYAV
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