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Merck
CN

05581

Acetylacetone

analytical standard

Synonym(s):

2,4-Pentanedione

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About This Item

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

Key Documents

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Product Name

Acetylacetone, analytical standard

InChI key

YRKCREAYFQTBPV-UHFFFAOYSA-N

InChI

1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

SMILES string

CC(=O)CC(C)=O

grade

analytical standard

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

Quality Level

100

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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

General description

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

pictograms

FlameSkull and crossbones
GHS02,GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk

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

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
BCCN3955
BCCL3503
BCCH7669
BCCD6958
BCCB7287

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Liquid-phase microextraction with in-drop derivatization combined with microvolume fluorospectrometry for free and hydrolyzed formaldehyde determination in textile samples
Saenz M, et al.
Analytica Chimica Acta, 687(1), 50-55 (2011)
2, 4-pentanedione
Ballantyne B
Journal of Applied Toxicology, 21(2), 165-171 (2001)
Automatized flow-batch method for fluorescent determination of free glycerol in biodiesel samples using on-line extraction
Lima MB, et al.
Talanta, 89(2), 21-26 (2012)
Controlling detrimental effects of metal cations in the quantification of energy metabolites via ultrahigh pressure-liquid chromatography-electrospray-tandem mass spectrometry by employing acetylacetone as a volatile eluent modifier
Siegel D, et al.
Journal of Chromatography A, 1294(2), 87-97 (2013)
Ivelina Georgieva et al.
Journal of molecular modeling, 18(6), 2409-2422 (2011-10-13)
Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as
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