ChemicalBook--->CAS DataBase List--->4056-73-9

4056-73-9

4056-73-9 Structure

4056-73-9 Structure
IdentificationBack Directory
[Name]

2-ACETYL-1,3-CYCLOHEXANEDIONE
[CAS]

4056-73-9
[Synonyms]

2-ACETYL-1,3-CYCLOHEXANEDIONE
2-acetylcyclohexane-1,3-dione
1,3-Cyclohexanedione, 2-acetyl-
2-Acetyl-1,3-cyclohexanedione 98%
[Molecular Formula]

C8H10O3
[MDL Number]

MFCD00001586
[MOL File]

4056-73-9.mol
[Molecular Weight]

154.16
Chemical PropertiesBack Directory
[Melting point ]

20 °C (lit.)
[Boiling point ]

85 °C/0.1 mmHg (lit.)
[density ]

1.1690 (rough estimate)
[refractive index ]

1.4787 (estimate)
[Fp ]

>230 °F
[storage temp. ]

2-8°C
[form ]

solid
[pka]

3.50±0.25(Predicted)
[InChI]

InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
[InChIKey]

CHNXDYRMRBQOEF-UHFFFAOYSA-N
[SMILES]

C1(=O)CCCC(=O)C1C(C)=O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P280-P301+P312-P302+P352-P305+P351+P338
[WGK Germany ]

3
[HS Code ]

2914290090
Hazard InformationBack Directory
[Uses]

The product has been used in the chelation of aqueous iron(III) th at is present in alcoholic drinks, such as wine and beer. It affects beer fermentation, stability and quality. It has also been used to evaluate mesotrione assay specificity as its structure is similar to mesotrione (a triketone herbicide).
[Synthesis Reference(s)]

Synthesis, p. 925, 1978 DOI: 10.1055/s-1978-24943
Spectrum DetailBack Directory
[Spectrum Detail]

2-ACETYL-1,3-CYCLOHEXANEDIONE(4056-73-9)MS
2-ACETYL-1,3-CYCLOHEXANEDIONE(4056-73-9)1HNMR
2-ACETYL-1,3-CYCLOHEXANEDIONE(4056-73-9)IR1
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