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4,6-Diacetylresorcinol
CAS: 2161-85-5 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2161-85-5
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
4,6-Diacetylresorcinol
1,1′-(4,6-Dihydroxybenzene-1,3-diyl)diethanone
1-(5-Acetyl-2,4-dihydroxyphenyl)ethanone
1-(5-Acetyl-2,4-dihydroxyphenyl)ethan-1-one
1,1′-(4,6-Dihydroxy-1,3-phenylene)diethanone
Ethanone, 1,1′-(4,6-dihydroxy-1,3-phenylene)bis-
Resorcinol, 4,6-diacetyl-
1,1′-(4,6-Dihydroxy-1,3-phenylene)bis[ethanone]
4,6-Diacetyl-1,3-benzenediol
4,6-Diacetylresorcinol
Resodiacetophenone
5′-Acetyl-2′,4′-dihydroxyacetophenone
2′,4′-Dihydroxy-5′-acetylacetophenone
1,3-Diacetyl-4,6-dihydroxybenzene
Resdiacetophenone
1,5-Diacetyl-2,4-dihydroxybenzene
Identifiers:
SMILES:
CC(=O)c1cc(C(C)=O)c(O)cc1O
InChI:
InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3
Key Properties
Melting Point
182 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C(O)=CC1O)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEYCQLIOGQPPFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 4,6-Diacetylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 1.5030000000000001 | RDKit |
| Molar Refractivity | 49.78060000000002 | RDKit |
