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Merck
CN

516937

Acetylacetone

≥99.3%

Synonym(s):

2,4-Pentanedione

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About This Item

Linear Formula:
CH3COCH2COCH3
CAS Number:
123-54-6
Molecular Weight:
100.12
EC Number:
204-634-0
UNSPSC Code:
12352200
MDL number:
MFCD00008787
Beilstein/REAXYS Number:
741937

Key Documents

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InChI

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

InChI key

YRKCREAYFQTBPV-UHFFFAOYSA-N

SMILES string

CC(=O)CC(C)=O

vapor density

3.5 (vs air)

vapor pressure

6 mmHg ( 20 °C)

assay

≥99.3%

autoignition temp.

662 °F

expl. lim.

11.4 %

bp

140.4 °C (lit.)

mp

−23 °C (lit.)

density

0.975 g/mL at 25 °C (lit.)

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Legal Information

Manufactured by Wacker Chemie AG

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 - Non-equilibrium method

flash_point_c

35 °C - Non-equilibrium method

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBB2619
29996BK
30598MJ
30198MJ
04228EJ

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Giuliano Alagona et al.
Physical chemistry chemical physics : PCCP, 12(35), 10173-10188 (2010-08-03)
The catalytic effect of explicit water molecules on the keto-enol tautomerism in a system of biological interest (enolpyruvate) has been investigated at the B3LYP/6-31++G** level by exploring the potential energy surface in the presence of 1 or 2 water molecules
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
Heaweon Park et al.
Inorganic chemistry, 51(19), 10279-10289 (2012-09-15)
Acetylacetone dioxygenase (Dke1) is a bacterial enzyme that catalyzes the dioxygen-dependent degradation of β-dicarbonyl compounds. The Dke1 active site contains a nonheme monoiron(II) center facially ligated by three histidine residues (the 3His triad); coordination of the substrate in a bidentate
Yafeng Zhuang et al.
Journal of fluorescence, 23(1), 1-5 (2012-08-25)
A novel fluorescence method for the determination of etimicin is described. Etimicin reacts with acetylacetone and formaldehyde in pH 4.0 Britton-Robinson (B.R.) buffer solution to from a fluorescent substance [I]. Emission spectra of [I] and the reagent blank were overlapped
Robert M Edkins et al.
Dalton transactions (Cambridge, England : 2003), 40(38), 9672-9678 (2011-07-08)
Herein we report the synthesis and photophysical study of tris-heteroleptic complexes of the general formula IrLL'(acac), where L and L' are two differently substituted 2-phenylpyridines (ppyH) and acacH is 2,4-pentanedione, using a combinatorial approach that could be employed for many
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