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431-03-8

Basic Information
CAS No.: 431-03-8
Name: 2,3-Butanedione
Molecular Structure:
Molecular Structure of 431-03-8 (2,3-Butanedione)
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: FlammableF, HarmfulXn
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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    Product Name:2.3-Butanedione CAS: 431-03-8 MF: C4H6O2 MW: 86.09 EINECS: 207-069-8 Purity:99% mp -4--2 °C bp 88 °C(lit.) density 0.985 g/mL at 20 °C vapor density 3 (vs ai…

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

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

Preparation of 2,3-Butanedione

Uses of 2,3-Butanedione: It can be used to produce 3,3-dimethoxy-butan-2-one. It will need reagent NH4Cl.

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.