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Sigma-Aldrich

2,3-Pentanedione

97%

Synonym(s):

Acetylpropionyl

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About This Item

Linear Formula:
CH3CH2COCOCH3
CAS Number:
600-14-6
Molecular Weight:
100.12
Beilstein:
1699638
EC Number:
209-984-8
MDL number:
MFCD00009313
UNSPSC Code:
12352100
PubChem Substance ID:
24854523
NACRES:
NA.22

Assay

97%

refractive index

n20/D 1.404 (lit.)

bp

110-112 °C (lit.)

mp

−52 °C (lit.)

density

0.957 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

CCC(=O)C(C)=O

InChI

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

InChI key

TZMFJUDUGYTVRY-UHFFFAOYSA-N

Gene Information

human ... ACHE(43) , BCHE(590) , CES1(1066)

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General description

2,3-Pentanedione (acetylpropionyl) is one of the aroma active compounds of cereal coffee brew.

Application

2,3-Pentanedione can be used as a reactant to synthesize:
  • Bisphenol derivatives by acid-catalyzed condensation reaction with phenols.
  • 2-Ethyl-3-methyl-1H-indole by Pd-catalyzed reaction with aniline under reductive conditions.
  • 2-Ethyl-3-methylquinoxaline by condensation reaction with o-phenylenediamine using citric acid as a catalyst.

Signal Word

Danger

Hazard Statements

H225,H317,H373

Hazard Classifications

Flam. Liq. 2 - Skin Sens. 1B - STOT RE 2

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

66.2 °F - open cup

Flash Point(C)

19 °C - open cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Małgorzata A Majcher et al.
Journal of agricultural and food chemistry, 61(11), 2648-2654 (2013-02-19)
Cereal coffee is a coffee substitute made mainly from roasted cereals such as barley and rye (60-70%), chicory (15-20%), and sugar beets (6-10%). It is perceived by consumers as a healthy, caffeine free, non-irritating beverage suitable for those who cannot
Regioselective synthesis of renewable bisphenols from 2, 3-pentanedione and their application as plasticizers
Schutyser W, et al.
Green Chemistry, 16(4), 1999-2007 (2014)
[(S)-BINAP] PdBr2-catalyzed direct synthesis of 2, 3-disubstituted indoles via a tandem reaction between arylamines and α-diketones
Cabrera A, et al.
Tetrahedron Letters, 52(50), 6758-6762 (2011)
Qinoxaline II. A practical efficient and rapid synthesis of new quinoxalines catalyzed by citric acid as a trifunctional Bronsted acid at room temperature under green condition
Sajjadifar S, et al.
International Journal of ChemTech Research, 5(1), 422-429 (2013)
Paul Schweiger et al.
Applied microbiology and biotechnology, 87(4), 1415-1426 (2010-04-24)
Two cytosolic NADPH-dependent carbonyl reductases from Gluconobacter oxydans 621H, Gox0644 and Gox1615, were heterologously produced in Escherichia coli. The recombinant proteins were purified to homogeneity and characterized. Gox0644 and Gox1615 were dimers with native molecular masses of 66.1 and 74.5
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