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01-0740

Sigma-Aldrich

Acetylacetone

JIS special grade, ≥99%

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Synonym(s):
2,4-Pentanedione
Linear Formula:
CH3COCH2COCH3
CAS Number:
123-54-6
Molecular Weight:
100.12
Beilstein:
741937
EC Number:
204-634-0
MDL number:
MFCD00008787
UNSPSC Code:
12352115
PubChem Substance ID:
329747209

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.)

SMILES string

CC(=O)CC(C)=O

InChI

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

InChI key

YRKCREAYFQTBPV-UHFFFAOYSA-N

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Pictograms

FlameSkull and crossbones
GHS02,GHS06

Signal Word

Danger

Hazard Statements

H226,H302,H311 + H331

Hazard Classifications

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

WGK

WGK 1

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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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
Daryl L Howard et al.
The journal of physical chemistry. A, 119(29), 7980-7990 (2015-04-22)
The infrared and near-infrared spectra of acetylacetone, acetylacetone-d8, and hexafluoroacetylacetone are characterized from experiment and computations at different levels. In the fundamental region, the intramolecular hydrogen bonded OH-stretching transition is clearly observed as a very broad band with substantial structure
Heaweon Park et al.
Inorganic chemistry, 50(23), 11978-11989 (2011-11-01)
A series of high-spin iron(II) β-diketonato complexes have been prepared and characterized with the intent of modeling the substrate-bound form of the enzyme acetylacetone dioxygenase (Dke1). The Dke1 active site features an Fe(II) center coordinated by three histidine residues in
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