165131

2,5-Hexanedione

≥98%

• Synonym(s): Acetonylacetone
• Linear Formula: CH₃COCH₂CH₂COCH₃
• CAS Number: 110-13-4
• Molecular Weight: 114.14
• Beilstein/REAXYS Number: 506525
• EC Number: 203-738-3
• MDL number: MFCD00008792
• UNSPSC Code: 12352100
• PubChem Substance ID: 24850126
• NACRES: NA.22

Properties

• vapor pressure: 0.43 mmHg ( 20 °C)
• assay: ≥98%
• form: liquid
• refractive index: n20/D 1.425 (lit.)
• bp: 191 °C (lit.)
• mp: −6-−5 °C (lit.)
• solubility: alcohol: miscible; diethyl ether: miscible; water: miscible
• density: 0.973 g/mL at 25 °C (lit.)
• functional group: ketone
• SMILES string: CC(=O)CCC(C)=O
• InChI: 1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
• InChI key: OJVAMHKKJGICOG-UHFFFAOYSA-N

Description

General description

2,5-Hexanedione is a major metabolite of the neurotoxic industrial solvent methyl n-butyl ketone. It reacts with amines to yield 2,5-dimethylpyrroles.

Application

2,5-Hexanedione was used as starting reagent in the synthesis of trans-2,5-dimethylpyrrolidine.

It was used as reference standard for the determination of 2,5HD in human urine using gas chromatography-electron capture detection and gas chromatography-mass selective detection.

Safety Information

• pictograms: GHS08,GHS07
• signalword: Warning
• hcodes: H302,H315,H319,H361f,H373
• pcodes: P202 - P260 - P301 + P312 - P302 + P352 - P305 + P351 + P338 - P308 + P313
• Hazard Classifications: Acute Tox. 4 Oral - Eye Irrit. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 2
• target_organs: Nervous system
• Storage Class: 10 - Combustible liquids
• wgk_germany: WGK 2
• flash_point_f: 174.2 °F - closed cup
• flash_point_c: 79 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter