165131
2,5-Hexanedione
≥98%
Synonym(s):
Acetonylacetone
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About This Item
Linear Formula:
CH3COCH2CH2COCH3
CAS Number:
Molecular Weight:
114.14
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
203-738-3
Beilstein/REAXYS Number:
506525
MDL number:
Assay:
≥98%
Form:
liquid
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
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.
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signalword
Warning
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
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
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