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CAS No.: | 999-10-0 |
---|---|
Name: | Ethyl 4-hydroxybutanoate |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C6H12O3 |
Molecular Weight: | 132.159 |
Synonyms: | Butyricacid, 4-hydroxy-, ethyl ester (6CI,7CI,8CI);Ethyl 4-hydroxybutanoate;Ethyl4-hydroxybutyrate;Ethyl g-hydroxybutyrate;NSC 617295; |
Density: | 1.027 g/cm3 |
Boiling Point: | 204.8 °C at 760 mmHg |
Flash Point: | 81.4 °C |
PSA: | 46.53000 |
LogP: | 0.32200 |
Conditions | Yield |
---|---|
With amberlyst-15 for 20h; | 94% |
With sulfuric acid Ambient temperature; | 80% |
With sulfuric acid at 20℃; for 33h; | 55% |
ethyl 4-hydroxybutanoate
Conditions | Yield |
---|---|
With aluminium trichloride In nitromethane at 25℃; for 3h; | 86% |
3-acetyl-2-oxo-4,5-dihydrofuran
A
4-butanolide
B
5-Hydroxy-2-pentanone
C
ethyl 4-hydroxybutanoate
D
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% |
4-bromoethylbutanoate
A
ethyl 4-hydroxybutanoate
B
ethyl cyclopropylcarboxylate
Conditions | Yield |
---|---|
With oxygen; tetraethylammonium perchlorate In N,N-dimethyl-formamide at 20℃; electroreduction at -1.1 V; | A 10% B 68% |
4-butanolide
ethyl acetate
A
ethyl 4-hydroxybutanoate
B
ethyl 4-(acetyloxy)butanoate
C
ethyl 2-acetyl-4-acetoxybutyrate
Conditions | Yield |
---|---|
With sodium ethanolate at -50℃; | A 9% B 57% C 25% |
diethyl 2-ketoglutarate
A
(–)-(S)-diethyl 2-hydroxyglutarate
B
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; |
3,3-Bis-ethylsulfanylcarbonyl-propionic acid ethyl ester
ethyl 4-hydroxybutanoate
Conditions | Yield |
---|---|
nickel |
4-butanolide
sodium ethanolate
ethyl acetate
A
3-acetyl-2-oxo-4,5-dihydrofuran
B
5-Hydroxy-2-pentanone
C
ethyl 4-hydroxybutanoate
D
ethyl 4-(acetyloxy)butanoate
E
ethyl acetoacetate
F
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; |
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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