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2,4,6-Trihydroxyacetophenone
CAS: 480-66-0 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480-66-0
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
2,4,6-Trihydroxyacetophenone
Ethanone, 1-(2,4,6-trihydroxyphenyl)-
Phloroacetophenone
Acetophenone, 2′,4′,6′-trihydroxy-
1-(2,4,6-Trihydroxyphenyl)ethanone
Phloracetophenone
Acetophloroglucine
2′,4′,6′-Trihydroxyacetophenone
Acetylphloroglucinol
Phloracetophene
2-Acetyl-1,3,5-trihydroxybenzene
NSC 54927
1-(2,4,6-Trihydroxyphenyl)ethan-1-one
2-Acetyl-1,3,5-benzenetriol
2-Acetylphloroglucinol
Identifiers:
SMILES:
CC(=O)c1c(O)cc(O)cc1O
InChI:
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
Key Properties
Melting Point
218 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trihydroxyacetophenone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLEYFDVVXLMULC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 2′,4′,6′-Trihydroxyacetophenone | CAS Common Chemistry |
| 2,4,6-Trihydroxyacetophenone | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.006 | RDKit |
| Molar Refractivity | 41.44090000000002 | RDKit |
