8.03528

Diacetyl

for synthesis

• Synonym(s): Diacetyl, 2,3-Butanedione, 2,3-Butadione, Dimethyldiketon, Dimethylglyoxal
• Empirical Formula (Hill Notation): C₄H₆O₂
• CAS Number: 431-03-8
• Molecular Weight: 86.09
• UNSPSC Code: 12352115
• EC Index Number: 207-069-8
• NACRES: NA.22
• MDL number: MFCD00008756
• Assay: ≥97.0% (GC)
• Form: liquid

Properties

• vapor pressure: 52 hPa ( 20 °C)
• Quality Level: 200
• assay: ≥97.0% (GC)
• form: liquid
• autoignition temp.: 365 °C
• potency: 1580 mg/kg LD₅₀, oral (Rat), >5000 mg/kg LD₅₀, skin (Rabbit)
• expl. lim.: 2.4-13.0 % (v/v)
• bp: 89-90 °C/1013 hPa
• mp: -2 °C
• transition temp: flash point 7 °C
• density: 0.99 g/cm³ at 20 °C
• storage temp.: 2-8°C
• SMILES string: O=C(C)C(=O)C
• InChI: 1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
• InChI key: QSJXEFYPDANLFS-UHFFFAOYSA-N

Description

Application

• Photosensitizer in Synthesis: Discusses diacetyl′s role as a non-toxic, readily available "traceless" photosensitizer in metal-free cross-dehydrogenative coupling reactions, highlighting its versatility and economic benefits (Huang et al., 2019).
• Detection in E-cigarettes: Investigates diacetyl as a precursor to hazardous emissions in e-cigarette liquids, providing insights into the health risks associated with its use in vaping products (Vas, Porter & McAdam, 2019).
• Antimicrobial Activity: Explores the synergistic antimicrobial properties of diacetyl combined with reuterin against foodborne pathogens, emphasizing its potential for enhancing food safety (Langa et al., 2014).
• Coffee Industry Exposure: Details exposure levels to diacetyl and other volatile organic compounds in coffee roasting and café settings, discussing occupational safety measures and health implications (LeBouf et al., 2020).

Analysis Note

Assay (GC, area%): ≥ 97.0 % (a/a)
Density (d 20 °C/ 4 °C): 0.984 - 0.987
Identity (IR): passes test

Safety Information

• signalword: Danger
• target_organs: Respiratory system
• Storage Class: 3 - Flammable liquids
• flash_point_f: 44.6 °F - closed cup
• flash_point_c: 7 °C - closed cup
• pictograms: GHS02,GHS06,GHS08
• hcodes: H225,H302,H315,H331,H372
• pcodes: P210 - P233 - P301 + P312 - P303 + P361 + P353 - P304 + P340 + P311 - P314
• Hazard Classifications: Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Flam. Liq. 2 - Skin Irrit. 2 - STOT RE 1 Inhalation