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Cas Database |
| Name |
Ethyl (S)-3-hydroxybutyrate |
EINECS | 260-393-1 |
| CAS No. | 56816-01-4 | Density | 1.024 g/cm3 |
| PSA | 46.53000 | LogP | 0.32040 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H12O3 | Boiling Point | 175 °C at 760 mmHg |
| Molecular Weight | 132.159 | Flash Point | 64.4 °C |
| Transport Information | N/A | Appearance | clear colorless liquid |
| Safety | 23-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butanoicacid, 3-hydroxy-, ethyl ester, (S)-;(+)-Ethyl 3-hydroxybutyrate;(3S)-3-Hydroxybutyric acid ethyl ester;(S)-(+)-3-Hydroxy-n-butyrate ethylester;(S)-(+)-Ethyl 3-hydroxybutanoate;(S)-(+)-Ethyl 3-hydroxybutyrate;(S)-3-Hydroxybutanoic acid ethyl ester;(S)-3-Hydroxybutyric acid ethyl ester;(S)-Ethyl 3-hydroxybutyrate;Ethyl (+)-3-hydroxybutanoate;Ethyl (S)-(+)-b-hydroxybutyrate;Ethyl(S)-3-hydroxybutanoate;Ethyl (S)-3-hydroxybutyrate; |
Article Data | 124 |
Ethyl (S)-3-hydroxybutyrate Synthetic route
- 141-97-9
ethyl acetoacetate
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With [NEt2H2]-[{RuCl(S)-BINAP}2(μ-Cl)3]; hydrogen In methanol; ethanol at 50℃; under 22801.5 Torr; for 12h; Inert atmosphere; Autoclave; optical yield given as %ee; | 100% |
| With hydrogen In ethanol at 80℃; under 15001.5 Torr; for 10h; enantioselective reaction; | 99.5% |
| With C32H40F6O6P2Pd; hydrogen In acetone at 0℃; under 23272.3 Torr; for 12h; Autoclave; enantioselective reaction; | 99% |
- 5405-41-4
ethyl 3-hydroxybutyrate
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With alcohol dehydrogenase from Lactobacillus kefir; alcohol dehydrogenase from Rhodococcus ruber DSM 44541; YcnD-oxidoreductase at 30℃; for 6h; pH=7.5; aq. buffer; Resolution of racemate; Enzymatic reaction; optical yield given as %ee; enantiospecific reaction; | 99% |
| With Alcaligenes faecalis DSM 13975 cells; alcohol dehydrogenase from Rhodococcus erythropolis; glucose dehydrogenase BS; D-glucose; nicotinamide adenine dinucleotide In alkaline aq. solution at 30℃; for 16h; pH=7.5; |
- 105729-39-3
ethyl (3S)-3-{[tert-butyl(dimethyl)silyl]oxy}butanoate
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With cerium(III) chloride; sodium iodide In acetonitrile for 3h; Heating; | 95% |
- 64-17-5
ethanol
- 201230-82-2
carbon monoxide
- 16088-62-3
(S)-Propylene oxide
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With hydrogen; 4-aminopyridine; dicobalt octacarbonyl at 40℃; under 7500.75 Torr; for 24h; | 92% |
| With 1,1-dimethyl-3,3-diethylguanidinecarbonylcobalt at 80℃; under 45004.5 Torr; for 24h; Autoclave; |
- 81378-01-0
ethyl (+/-)-3-(3',5'-dinitrobenzoyloxy)butanoate
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With titanium(IV) tetraethanolate In ethanol at 78℃; for 96h; | 90% |
- 79427-05-7
(S)-3-(3',5'-Dinitrobenzoyloxy)-buttersaeureaethylester
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran; ethanol | 90% |
| With potassium hydroxide In tetrahydrofuran; ethanol at -5 - 0℃; for 1h; | 89% |
| With potassium hydroxide | 79% |
| With potassium hydroxide In tetrahydrofuran; ethanol at 0℃; for 0.833333h; | 113 mg |
| Conditions | Yield |
|---|---|
| With titanium(IV) isopropylate for 2h; Inert atmosphere; Reflux; | 90% |
| Conditions | Yield |
|---|---|
| With erbium(III) triflate at 4℃; for 20h; | 89% |
- 64-17-5
ethanol
- 16493-63-3
(R)-(-)-3-hydroxy-4,4,4-trichlorobutyric β-lactone
A
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
B
- 10488-69-4, 86728-85-0, 87068-18-6, 90866-33-4
ethyl (L)-4-chloro-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With hydrogen; potassium acetate; palladium on activated charcoal at 25℃; for 80h; | A n/a B 88% |
- 141-97-9
ethyl acetoacetate
A
- 24915-95-5
Ethyl (R)-3-hydroxybutanoate
B
- 56816-01-4
ethyl (S)-3-hydroxybutyrate
| Conditions | Yield |
|---|---|
| With citrate-phosphate-borate buffer for 24h; Ambient temperature; baker's yeast immobilized in calcium alginate; Title compound not separated from byproducts; | A n/a B 85% |
| With Convolvulus sepium for 120h; pH=5.8; aq. phosphate buffer; optical yield given as %ee; | A n/a B 70% |
| yeast Conversion of starting material; Enzymatic reaction; | A n/a B 26% |
Ethyl (S)-3-hydroxybutyrate Specification
This chemical is called Ethyl (S)-3-hydroxybutyrate, and its CAS registry number is 56816-01-4. With the molecular formula of C6H12O3, its product categories are Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; Chiral Building Blocks; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Organic Building Blocks; Chiral Alcohols. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the Ethyl (S)-3-hydroxybutyrate can be summarised as followings: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.427; (8)Molar Refractivity: 33.11 cm3; (9)Molar Volume: 128.9 cm3; (10)Polarizability: 13.12×10-24cm3; (11)Surface Tension: 33.2 dyne/cm; (12)Density: 1.024 g/cm3; (13)Flash Point: 64.4 °C; (14)Enthalpy of Vaporization: 47.89 kJ/mol; (15)Boiling Point: 175 °C at 760 mmHg; (16)Vapour Pressure: 0.362 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: Don't breathe vapour. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)C[C@@H](O)C
2.InChI: InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
3.InChIKey: OMSUIQOIVADKIM-YFKPBYRVBT
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