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| CAS No.: | 32328-03-3 |
|---|---|
| Name: | Diethyl 3-hydroxyglutarate |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H16O5 |
| Molecular Weight: | 204.223 |
| Synonyms: | Glutaricacid, 3-hydroxy-, diethyl ester (6CI,7CI);Pentanedioic acid, 3-hydroxy-,diethyl ester (9CI);3-Hydroxyglutaric acid diethyl ester;Diethyl 3-hydroxypentanedioate;NSC 62681; |
| EINECS: | 250-992-6 |
| Density: | 1.122 g/cm3 |
| Melting Point: | 48oC |
| Boiling Point: | 256.5 °C at 760 mmHg |
| Flash Point: | 110.7 °C |
| Appearance: | Light yellow to colorless liquid |
| Safety: | 23-24/25 |
| PSA: | 72.83000 |
| LogP: | 0.25370 |
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- 852475-26-4MC1568
- 105-50-0
diethyl 1,3-acetonedicarboxylate
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; ethanol at 0℃; for 0.05h; | 95% |
| With sodium amalgam | |
| With 1,4-dioxane; nickel Hydrogenation; |
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 90 - 100℃; | |
| With hydrogenchloride In diethyl ether |
- 13880-89-2
3-hydroxyglutaronitrile
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| With sodium ethanolate 1.) EtOH, r.t., overnight, 2.) baker's yeast, H2O, 30 deg C, 72 h; Yield given. Multistep reaction; |
- 105-50-0
diethyl 1,3-acetonedicarboxylate
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| Hydrogenation; |
- 64-17-5
ethanol
- 121-44-8
triethylamine
- 105-50-0
diethyl 1,3-acetonedicarboxylate
A
- 32328-03-3
diethyl 3-hydroxyglutarate
B
- 4328-94-3
pentane-1,3,5-triol
| Conditions | Yield |
|---|---|
| at 125℃; under 250073 Torr; Hydrogenation; |
- 542-05-2
acetonedicarboxylic acid
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: sodium amalgam View Scheme |
- 1830-54-2
3-oxopentanedioic acid dimethyl ester
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: NaBH4 / methanol 2: KOH / methanol 3: H2SO4 View Scheme |
- 7250-55-7
dimethyl 3-hydroxypentanedioate
- 32328-03-3
diethyl 3-hydroxyglutarate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KOH / methanol 2: H2SO4 View Scheme |
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Specification
The Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester, with CAS registry number 32328-03-3, belongs to the following product categories: (1)C8 to C9; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of diethyl 3-hydroxypentanedioate. What's more, its EINECS is 250-992-6.
Physical properties of Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.33; (8)ACD/KOC (pH 7.4): 34.33; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 48.78 cm3; (15)Molar Volume: 181.9 cm3; (16)Polarizability: 19.34×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 57.39 kJ/mol; (19)Vapour Pressure: 0.00229 mmHg at 25°C.
Uses of Pentanedioic acid,3-hydroxy-, 1,5-diethyl ester: it can be used to produce (R)-ethyl hydrogen-3-hydroxyglutarate. This reaction will need reagents a-chymotrypsin, aq. Na2HPO4.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(O)CC(=O)OCC
(2)InChI: InChI=1/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
(3)InChIKey: OLLQYIBTJXUEEX-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
(5)Std. InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N