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| CAS No.: | 513-86-0 |
|---|---|
| Name: | 3-Hydroxy-2-butanone |
| Article Data: | 235 |
| Molecular Structure: | |
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| Formula: | C4H8O2 |
| Molecular Weight: | 88.1063 |
| Synonyms: | 1-Hydroxyethyl methyl ketone;2,3-Butanolone;2-Hydroxy-3-butanone;3-Oxo-2-butanol;Acetoin;Acetylmethyl carbinol;DL-Acetoin;Dimethylketol;Methanol, acetylmethyl-;NSC 7609;g-Hydroxy-b-oxobutane; |
| EINECS: | 208-174-1 |
| Density: | 0.983 g/cm3 |
| Melting Point: | 15 °C (monomer) |
| Boiling Point: | 145.4 °C at 760 mmHg |
| Flash Point: | 49.7 °C |
| Solubility: | Soluble in water |
| Appearance: | light-yellow colored liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/38-38 |
| Safety: | 26-36-36/37 |
| Transport Information: | UN 2621 3/PG 3 |
| PSA: | 37.30000 |
| LogP: | -0.04380 |
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Specification
The 3-Hydroxy-2-Butanone is an organic compound with the formula C4H8O2. The IUPAC name of this chemical is 3-hydroxybutan-2-one. With the CAS registry number 513-86-0, it is also named as 1-Hydroxyethyl methyl ketone . The product's categories are Pharmaceutical Raw Materials; Ketone; Ketone Flavor. Besides, it is light-yellow colored liquid, which should be stored in a cool dry and well-ventilated place. It is mainly used for the preparation of butter, milk, yogurt and strawberries, and also used in organic synthesis.
Physical properties about 3-Hydroxy-2-Butanone are: (1)ACD/LogD (pH 5.5): -0.43; (2)ACD/LogD (pH 7.4): -0.43; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 13.86; (6)ACD/KOC (pH 7.4): 13.86; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.408; (12)Molar Refractivity: 22.1 cm3; (13)Molar Volume: 89.5 cm3; (14)Polarizability: 8.76×10-24cm3; (15)Surface Tension: 30.4 dyne/cm; (16)Density: 0.983 g/cm3; (17)Flash Point: 49.7 °C; (18)Enthalpy of Vaporization: 44.56 kJ/mol; (19)Boiling Point: 145.4 °C at 760 mmHg; (20)Vapour Pressure: 1.92 mmHg at 25°C.
Preparation: this chemical can be prepared by (+)-(R)-1-(2-methyl-1,3-dithian-2-yl)ethanol. This reaction will need reagent MeI, CaCO3 and solvent acetone. The reaction time is 24 hours by heating. The yield is about 60%.
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Uses of 3-Hydroxy-2-Butanone: it can be used to produce 3-O-MTPA-2-butanone. It will need reagent triethylphosphine, diethyl azodicarboxylate and solvent tetrahydrofuran with reaction time of 4 hours. The yield is about 54%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes and skin. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C(=O)C)O
(2)InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
(3)InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 509, 1979. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 509, 1979. | |
| rat | LDLo | subcutaneous | 14gm/kg (14000mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Food and Cosmetics Toxicology. Vol. 17, Pg. 509, 1979. |