Basic information
- Name:
2-Butanone, 4-hydroxy-
- Superlist Name:
- 4-Hydroxy-2-butanone
- CAS No.:
590-90-9
- Molecular Structure:
- Formula:
- C4H8O2
- Molecular Weight:
- 88.11
- 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
- Boiling Point:
- 156.3 °C at 760 mmHg
- Flash Point:
- 55.5 °C
- Solubility:
- miscible with water, ethanol and ether
- Appearance:
- Colorless liquid
- Risk Codes:
- 10
- Safety Description:
- 16 Details
- Transport Information:
- UN 1993
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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
