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Cas Database |
| Name |
Ethyl 4-hydroxybutanoate |
EINECS | N/A |
| CAS No. | 999-10-0 | Density | 1.027 g/cm3 |
| PSA | 46.53000 | LogP | 0.32200 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H12O3 | Boiling Point | 204.8 °C at 760 mmHg |
| Molecular Weight | 132.159 | Flash Point | 81.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butyricacid, 4-hydroxy-, ethyl ester (6CI,7CI,8CI);Ethyl 4-hydroxybutanoate;Ethyl4-hydroxybutyrate;Ethyl g-hydroxybutyrate;NSC 617295; |
Article Data | 35 |
Ethyl 4-hydroxybutanoate Synthetic route
| Conditions | Yield |
|---|---|
| With amberlyst-15 for 20h; | 94% |
| With sulfuric acid Ambient temperature; | 80% |
| With sulfuric acid at 20℃; for 33h; | 55% |
- 999-10-0
ethyl 4-hydroxybutanoate
| Conditions | Yield |
|---|---|
| With aluminium trichloride In nitromethane at 25℃; for 3h; | 86% |
- 517-23-7
3-acetyl-2-oxo-4,5-dihydrofuran
A
- 96-48-0
4-butanolide
B
- 1071-73-4
5-Hydroxy-2-pentanone
C
- 999-10-0
ethyl 4-hydroxybutanoate
D
- 25560-91-2
ethyl 4-(acetyloxy)butanoate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 75% B 5% C 8% D 12% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 75% B 3% C 8% D 12% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; Product distribution; other reagent/educt ratio,; | A 15% B 16% C 4% D 62% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 15% B 16% C 4% D 62% |
- 2969-81-5
4-bromoethylbutanoate
A
- 999-10-0
ethyl 4-hydroxybutanoate
B
- 4606-07-9
ethyl cyclopropylcarboxylate
| Conditions | Yield |
|---|---|
| With oxygen; tetraethylammonium perchlorate In N,N-dimethyl-formamide at 20℃; electroreduction at -1.1 V; | A 10% B 68% |
- 96-48-0
4-butanolide
- 141-78-6
ethyl acetate
A
- 999-10-0
ethyl 4-hydroxybutanoate
B
- 25560-91-2
ethyl 4-(acetyloxy)butanoate
C
- 87418-30-2
ethyl 2-acetyl-4-acetoxybutyrate
| Conditions | Yield |
|---|---|
| With sodium ethanolate at -50℃; | A 9% B 57% C 25% |
- 5965-53-7
diethyl 2-ketoglutarate
A
- 55094-99-0
(–)-(S)-diethyl 2-hydroxyglutarate
B
- 999-10-0
ethyl 4-hydroxybutanoate
| Conditions | Yield |
|---|---|
| With baker's yeast Ambient temperature; | A 18% B 34% |
| Conditions | Yield |
|---|---|
| (i) aq. NaOH, (ii) /BRN= 3598090/, MeCN; Multistep reaction; |
- 72291-79-3
3,3-Bis-ethylsulfanylcarbonyl-propionic acid ethyl ester
- 999-10-0
ethyl 4-hydroxybutanoate
| Conditions | Yield |
|---|---|
| nickel |
- 96-48-0
4-butanolide
- 141-52-6
sodium ethanolate
- 141-78-6
ethyl acetate
A
- 517-23-7
3-acetyl-2-oxo-4,5-dihydrofuran
B
- 1071-73-4
5-Hydroxy-2-pentanone
C
- 999-10-0
ethyl 4-hydroxybutanoate
D
- 25560-91-2
ethyl 4-(acetyloxy)butanoate
E
- 141-97-9
ethyl acetoacetate
F
- 65652-24-6
α-(2-Tetrahydrofuranylidene)-γ-butyrolactone
| Conditions | Yield |
|---|---|
| at 100℃; under 1064 Torr; for 0.5h; Product distribution; various molar ratio of the reagents, other temp., other pressure, other time; |
| Conditions | Yield |
|---|---|
| With water; triethylamine In ethanol at 120.1℃; Kinetics; further temperatures, further solvent, activation enthalpy and entropy; |
Ethyl 4-hydroxybutanoate Specification
The Ethyl 4-hydroxybutanoate, with the CAS registry number 999-10-0, is also called Butanoic acid, 4-hydroxy, ethyl ester. And the molecular formula of the chemical is C6H12O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.429; (8)Molar Refractivity: 33.15 cm3; (9)Molar Volume: 128.5 cm3; (10)Polarizability: 13.14×10-24cm3; (11)Surface Tension: 34.8 dyne/cm; (12)Density: 1.027 g/cm3; (13)Flash Point: 81.4 °C; (14)Enthalpy of Vaporization: 51.3 kJ/mol; (15)Boiling Point: 204.8 °C at 760 mmHg; (16)Vapour Pressure: 0.0619 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCCO
(2)InChI: InChI=1/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
(3)InChIKey: AYPJVXQBVHCUCJ-UHFFFAOYAR
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