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| CAS No.: | 590-90-9 |
|---|---|
| Name: | 4-Hydroxy-2-butanone |
| Molecular Structure: | |
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|
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| Formula: | C4H8O2 |
| Molecular Weight: | 88.1063 |
| Synonyms: | 1-Hydroxybutan-3-one;2-Hydroxyethyl methyl ketone;3-Ketobutan-1-ol;3-Ketobutanol;3-Oxo-1-butanol;3-Oxobutanol;4-Butanol-2-one;4-Hydroxy-2-butanone;Methylolacetone;Monomethylolacetone;NSC 41219; |
| EINECS: | 209-693-6 |
| Density: | 0.987 g/cm3 |
| Melting Point: | 15°C (estimate) |
| Boiling Point: | 156.3 °C at 760 mmHg |
| Flash Point: | 55.5 °C |
| Solubility: | miscible with water, ethanol and ether |
| Appearance: | Colorless liquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 1993 |
| PSA: | 37.30000 |
| LogP: | -0.04220 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With silver hexafluoroantimonate; disodium chloro[1,3-bis(2,6-diisopropyl-4-sodiumsulfonatophenyl)imidazol-2-ylidene]gold(I); water at 60℃; for 2h; | 99% |
| With 2CHF3O3S*C29H35NO6P2Pt; water; sodium dodecyl-sulfate at 80℃; Micellar solution; | 11 %Chromat. |
| With cis-dichlorido[1-(3-sodiumsulfonatepropyl)-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene](dimethylsulfoxide)platinum(II); water at 80℃; for 24h; Inert atmosphere; Schlenk technique; | 23 %Spectr. |
| Conditions | Yield |
|---|---|
| With oxalic acid; silica gel In dichloromethane Ambient temperature; | 98% |
| With cerium(III) chloride; sodium iodide In acetonitrile for 21h; Ambient temperature; | 91% |
| With oxalic acid; silica gel In dichloromethane at 20℃; | 87% |
| Conditions | Yield |
|---|---|
| With bis(η5-cyclopentadienyl)hafnium dihydride In isopropyl alcohol at 80℃; for 8h; Product distribution; other dicarbonyl compounds, α,β-unsaturated carbonyl compounds; other temperature; other group IVA metallocene complexes; | 95% |
| With bis(η5-cyclopentadienyl)hafnium dihydride In isopropyl alcohol at 80℃; for 8h; | 95% |
| Conditions | Yield |
|---|---|
| With D-Prolin at 20℃; for 24h; Reagent/catalyst; Inert atmosphere; | 92.3% |
| ambersep 900 OH at 50℃; for 23.5h; Product distribution / selectivity; | 13% |
| Amberlyst A 26 OH at 50℃; for 23.5h; Product distribution / selectivity; | 10% |
- 72064-43-8
tert-butyldimethylsilyl 4-phenylbutyl ether
- 590-90-9
1-Hydroxy-3-butanone
| Conditions | Yield |
|---|---|
| With sodium periodate In tetrahydrofuran; water at 25℃; | 92% |
- 120591-36-8
4-(tert-butyldimethylsilyloxy)butan-2-one
- 590-90-9
1-Hydroxy-3-butanone
| Conditions | Yield |
|---|---|
| With sodium periodate In tetrahydrofuran; water at 25℃; | 92% |
- 18826-95-4, 107-88-0
1.3-butanediol
- 590-90-9
1-Hydroxy-3-butanone
| Conditions | Yield |
|---|---|
| With sodium bromate; sodium hydrogensulfite In water; acetonitrile at 20℃; for 4.25h; Oxidation; | 90% |
| With 3,3-dimethyldioxirane In acetone | 90% |
| With sodium bromate; sodium hydrogensulfite In acetonitrile for 2h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With magnesium hydroxide; water In methanol at 50℃; for 10h; Reagent/catalyst; Temperature; Sealed tube; | 82% |
- 598-32-3
2-hydroxy-3-butene
A
- 107-89-1
acetaldol
B
- 590-90-9
1-Hydroxy-3-butanone
C
- 513-86-0, 52217-02-4
3-hydroxy-2-butanon
D
- 78-94-4
methyl vinyl ketone
E
- 123-73-9
crotonaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride; lithium tetrachloropalladate(II); p-benzoquinone In water at 25℃; for 0.5h; Rate constant; Mechanism; Kinetics; equilibrium constants; | A 8% B 10% C 79% D 0.7% E 2.3% |
- 598-32-3
2-hydroxy-3-butene
A
- 107-89-1
acetaldol
B
- 590-90-9
1-Hydroxy-3-butanone
C
- 513-86-0, 52217-02-4
3-hydroxy-2-butanon
D
- 123-73-9
crotonaldehyde
| Conditions | Yield |
|---|---|
| hydrogenchloride; lithium tetrachloropalladate(II); p-benzoquinone In water at 25℃; for 0.5h; Further byproducts given; | A 8% B 10% C 79% D 2.3% |
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Specification
The IUPAC name of 2-Butanone, 4-hydroxy- is 4-hydroxybutan-2-one. With the CAS registry number 590-90-9 and EINECS 209-693-6, it is also named as 3-Ketobutan-1-ol. The product's categories are Straight Chain Compounds; Ketone. It is colorless liquid which is miscible with water, ethanol and ether and flammable. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.92; (8)ACD/KOC (pH 7.4): 8.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 22.14 cm3; (15)Molar Volume: 89.1 cm3; (16)Polarizability: 8.77×10-24 cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 55.5 °C; (20)Enthalpy of Vaporization: 45.77 kJ/mol; (21)Boiling Point: 156.3 °C at 760 mmHg; (22)Vapour Pressure: 1.05 mmHg at 25°C.
Preparation of 2-Butanone, 4-hydroxy-: It can be obtained by (+-)-butane-1,3-diol. This reaction needs reagents N-hydroxyphthalimide, O2, Co(acac)2 and solvent acetonitrile by heating. The reaction time is 12 hours. The yield is 61 % Chromat.
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Uses of 2-Butanone, 4-hydroxy-: It is used as pharmaceutical intermediate and in organic synthesis. For example, it can react with 3,4-dihydro-2H-pyran to get 4-tetrahydropyran-2-yloxy-butan-2-one. This reaction needs reagent p-toluenesulfonic acid and solvent CH2Cl2 at temperature of 0 °C. The reaction time is 1 hours. The yield is 92%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(C)CCO
2. InChI:InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
3. InChIKey:LVSQXDHWDCMMRJ-UHFFFAOYAN
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