05581

Supelco

Acetylacetone

analytical standard

Synonym(s):
2,4-Pentanedione
Linear Formula:
CH3COCH2COCH3
CAS Number:
Molecular Weight:
100.12
Beilstein/REAXYS Number:
741937
EC Number:
MDL number:
eCl@ss:
39021208
PubChem Substance ID:
NACRES:
NA.24

Quality Level

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 %

application(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.)

Featured Industry

Cleaning Products
Cosmetics
Environmental
Flavors and Fragrances
Food and Beverages
Personal Care

format

neat

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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General description

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

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

Pictograms

FlameSkull and crossbones

Signal Word

Danger

Hazard Statements

Personal Protective Equipment

dust mask type N95 (US),Eyeshields,Gloves

RIDADR

UN 2310 6.1(3) / PGIII

WGK Germany

WGK 1

Flash Point(F)

95.0 °F - Non-equilibrium method

Flash Point(C)

35 °C - Non-equilibrium method

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)
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...

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