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| CAS No.: | 431-03-8 |
|---|---|
| Name: | 2,3-Butanedione |
| Molecular Structure: | |
 |
|
| Formula: | C4H6O2 |
| Molecular Weight: | 86.10 |
| Synonyms: | Biacetyl,Diacetyl;2,3-Butanedione;2,3-Diketobutane;Dimethylglyoxal; |
| EINECS: | 207-069-8 |
| Density: | 0.969 g/cm3 |
| Melting Point: | -4--2 °C |
| Boiling Point: | 88 °C at 760 mmHg |
| Flash Point: | 5.5 °C |
| Solubility: | 200 g/L (20 °C) in water |
| Appearance: | liquid with a butter-like odour |
| Hazard Symbols: |
 F,  Xn
|
| Risk Codes: | 11-20/22-38-41-36/38-20/21/22-37/38 |
| Safety: | 9-16-26-37/39-36/37/39-39 |
| Transport Information: | UN 2346 3/PG 2 |
| PSA: | 34.14000 |
| LogP: | 0.16440 |
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The 2,3-Butanedione is an organic compound with the formula C4H6O2. The IUPAC name of this chemical is butane-2,3-dione. With the CAS registry number 431-03-8, it is also named as Butan-2,3-dione. The product's categories are Organics; Biochemistry; Reagents for Oligosaccharide Synthesis; Ketone Flavor. Besides, it is liquid with a butter-like odour, which should be stored in a closed and cool place. It is mainly used for the preparation of food with flavor, also be used for milk, cheese and some other flavor. It is used as a solvent and organic synthesis intermediate.
Physical properties about 2,3-Butanedione are: (1)ACD/LogP: -1.34; (2)ACD/LogD (pH 5.5): -1.34; (3)ACD/LogD (pH 7.4): -1.34; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 4.45; (7)ACD/KOC (pH 7.4): 4.45; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.381; (11)Molar Refractivity: 20.64 cm3; (12)Molar Volume: 88.802 cm3; (13)Polarizability: 8.182 10-24cm3; (14)Surface Tension: 26.4689998626709 dyne/cm; (15)Density: 0.969 g/cm3; (16)Flash Point: 5.492 °C; (17)Enthalpy of Vaporization: 32.816 kJ/mol; (18)Boiling Point: 87.999 °C at 760 mmHg; (19)Vapour Pressure: 62.2799987792969 mmHg at 25°C
Preparation of 2,3-Butanedione: This chemical can be prepared by 1-oxiranyl-ethanone. This reaction will need reagent aqueous sulfuric acid
.bmp)
Uses of 2,3-Butanedione: It can be used to produce 3,3-dimethoxy-butan-2-one. It will need reagent NH4Cl.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful by inhalation, in contact with skin and if swallowed. Please keep container in a well-ventilated place and keep away from sources of ignition - No smoking. Besides, this chemical is risk of serious damage to eyes and irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)C)C
(2)InChI: InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3
(3)InChIKey: QSJXEFYPDANLFS-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
(5)Std. InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 990mg/kg (990mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: COMA BEHAVIORAL: ATAXIA | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 765, 1979. | |
| rat | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION | Food and Cosmetics Toxicology. Vol. 7, Pg. 571, 1969. |
| rat | LD50 | oral | 1580mg/kg (1580mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
