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2,4-Diacetylphloroglucinol
CAS: 2161-86-6 | C10H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2161-86-6
Molecular Formula:
C10H10O5
Molecular Mass:
210.19 g/mol
Names and Synonyms:
2,4-Diacetylphloroglucinol
Ethanone, 1,1′-(2,4,6-trihydroxy-1,3-phenylene)bis-
Phloroglucinol, diacetyl-
1,1′-(2,4,6-Trihydroxy-1,3-phenylene)bis[ethanone]
2,4-Diacetylphloroglucinol
K2 (pharmaceutical)
K2
2,4,6-Trihydroxy-1,3-diacetylbenzene
5-Acetyl-2,4,6-trihydroxyacetophenone
2,4-Diacetyl-1,3,5-benzenetriol
1,3-Diacetyl-2,4,6-trihydroxybenzene
IPO 15474FS
1-(3-Acetyl-2,4,6-trihydroxyphenyl)ethanone
1-(3-Acetyl-2,4,6-trihydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChI:
InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3
Key Properties
Melting Point
154 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.19 g/mol | CAS Common Chemistry |
| 210.18499999999995 g/mol | RDKit | |
| 210.05282342 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Diacetylphloroglucinol | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PIFFQYJYNWXNGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 2,4-Diacetylphloroglucinol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 1.2086 | RDKit |
| Molar Refractivity | 51.44540000000002 | RDKit |
