05581

Acetylacetone

analytical standard

• Synonym(s): 2,4-Pentanedione
• Linear Formula: CH₃COCH₂COCH₃
• CAS Number: 123-54-6
• Molecular Weight: 100.12
• Beilstein/REAXYS Number: 741937
• EC Number: 204-634-0
• MDL number: MFCD00008787
• UNSPSC Code: 41116107
• eCl@ss: 39021208
• PubChem Substance ID: 329748100
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• vapor density: 3.5 (vs air)
• vapor pressure: 6 mmHg ( 20 °C)
• assay: ≥99.6% (GC)
• autoignition temp.: 662 °F
• shelf life: limited shelf life, expiry date on the label
• expl. lim.: 11.4 %
• technique(s): HPLC: suitable; gas chromatography (GC): suitable
• refractive index: n20/D 1.452 (lit.); n20/D 1.452
• bp: 140.4 °C (lit.)
• mp: −23 °C (lit.)
• solubility: H₂O: soluble
• density: 0.975 g/mL at 25 °C (lit.)
• application(s): cleaning products; cosmetics; environmental; flavors and fragrances; food and beverages; personal care
• format: neat
• SMILES string: CC(=O)CC(C)=O
• InChI: 1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
• InChI key: YRKCREAYFQTBPV-UHFFFAOYSA-N

Description

General description

Acetylacetone is a β-diketone, which contains two carbonyl groups and one active methylene group.

Application

Acetylacetone has been used as a volatile eluent modifier to remediate the detrimental impacts of metal cations during the quantification of energy metabolites by ultrahigh pressure-liquid chromatography-electrospray-tandem mass spectrometry (UHPLC-ESI-MS). It has also been used as a derivatization agent for aldehydes.(3

Safety Information

• pictograms: GHS02,GHS06
• signalword: Danger
• hcodes: H226,H302,H311 + H331
• pcodes: P210 - P233 - P280 - P301 + P312 - P303 + P361 + P353 - P304 + P340 + P311
• Hazard Classifications: Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Flam. Liq. 3
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 1
• flash_point_f: 95.0 °F - closed cup
• flash_point_c: 35 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter