5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE structure

3D Mol Similar

5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

: Iupac Name：5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione; CAS No.: 72324-39-1; Molecular Weight：186.16; Modify Date.: 2022-11-22 22:31

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE; 1.2 Synonyms; 1,3-Dioxane-4,6-dione, 5-acetyl-2,2-diMethyl- 5-ACETYL-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

1.3 CAS No.: 72324-39-1

1.4 CID: 2763470

1.5 Molecular Formula: C8H10O5 (isomer)

1.6 Inchi: InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h5H,1-3H3

1.7 InChIkey: BTJDMDJIAAHSRG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)C1C(=O)OC(OC1=O)(C)C

1.9 Isomers Smiles: CC(=O)C1C(=O)OC(OC1=O)(C)C

2. Properties

2.1 Density: 1.231

2.1 Melting point: 83-85°C

2.1 Boiling point: 417.9°C at 760 mmHg

2.1 Refractive index: 1.447

2.1 Flash Point: 192.5°C

2.1 Precise Quality: 186.05300

2.1 PSA: 69.67000

2.1 logP: 0.02770

2.1 pKa: 8.09±0.40(Predicted)

3. Safety and Handling

3.1 Risk Statements: 10

3.1 Safety Statements: 16

3.1 Hazard Class: IRRITANT

3.1 RIDADR: 1224

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

5. Synthesis Route

72324-39-1Total: 2 Synthesis Route

2033-24-1 268 Suppliers

75-36-5 218 Suppliers

72324-39-1 7 Suppliers

Literatures:
More; Mahulikar Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2006 , vol. 45, # 3 p. 823 - 825
Yield: ~91%

2033-24-1 268 Suppliers

64-19-7 137 Suppliers

72324-39-1 7 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry, , vol. 5, # 4 p. 749 - 764
Yield: null

6. Precursor and Product

precursor:

75-36-5

2033-24-1

64-19-7

product :

88121-67-9

61369-33-3

88091-13-8

21829-09-4

14002-90-5

63664-40-4

88091-14-9

88121-68-0

65193-87-5

90252-61-2

7779-75-1

16673-80-6

61369-32-2

626-48-2

107694-22-4

70677-78-0

6809-52-5

56-04-2

105-45-3

73257-49-5

7625-01-6

81375-55-5

88091-07-0

5396-89-4

View all

7. Computational chemical data

Molecular Weight: 186.16g/mol
Molecular Formula: C₈H₁₀O₅
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 186.05282342
Monoisotopic Mass: 186.05282342
Complexity: 258
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 69.7
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAABAAIAICQCAAAAAAAAAAAAAEAAAAQABQIAAAiAAAFIAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==