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Merck

01-0740

Acetylacetone

JIS special grade, ≥99%

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:
12352115
PubChem Substance ID:
329747209
Beilstein/REAXYS Number:
741937
MDL number:
MFCD00008787

Key Documents

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Product Name

Acetylacetone, JIS special grade, ≥99%

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

JIS special grade

vapor density

3.5 (vs air)

vapor pressure

6 mmHg ( 20 °C)

assay

≥99%

form

liquid

autoignition temp.

662 °F

expl. lim.

11.4 %

availability

available only in Japan

refractive index

n20/D 1.452 (lit.)

pH

6 (20 °C, 200 g/L)

bp

140.4 °C (lit.)

mp

−23 °C (lit.)

density

0.975 g/mL at 25 °C (lit.)

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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

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Certificates of Analysis (COA)

Lot/Batch Number
A7565
A3428
A0245
A5251
A9057

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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
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
Rolando R Lozada-García et al.
Physical chemistry chemical physics : PCCP, 14(10), 3450-3459 (2012-02-07)
The photochemistry of the chelated enol form of acetylacetone (AcAc) was investigated by UV excitation of the S(2) state at 266 nm in parahydrogen matrices, complemented by experiments in neon and normal hydrogen matrices. Infrared (IR) spectroscopy, combined with theoretical
Zhenkun Sun et al.
Journal of the American Chemical Society, 134(42), 17653-17660 (2012-10-02)
The organization of different nano objects with tunable sizes, morphologies, and functions into integrated nanostructures is critical to the development of novel nanosystems that display high performances in sensing, catalysis, and so on. Herein, using acetylacetone as a chelating agent
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