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Molecule
4,6-Diacetylresorcinol
CAS: 2161-85-5 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2161-85-5
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
2161-85-5
SMILES
CC(=O)c1cc(C(C)=O)c(O)cc1O
InChI Key
GEYCQLIOGQPPFM-UHFFFAOYSA-N
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
Names and Synonyms
- 4,6-Diacetylresorcinol Synonym
- 1,1′-(4,6-Dihydroxybenzene-1,3-diyl)diethanone Synonym
- 1-(5-Acetyl-2,4-dihydroxyphenyl)ethanone Synonym
- 1-(5-Acetyl-2,4-dihydroxyphenyl)ethan-1-one Synonym
- 1,1′-(4,6-Dihydroxy-1,3-phenylene)diethanone Synonym
- Ethanone, 1,1′-(4,6-dihydroxy-1,3-phenylene)bis- Synonym
- Resorcinol, 4,6-diacetyl- Synonym
- 1,1′-(4,6-Dihydroxy-1,3-phenylene)bis[ethanone] Synonym
- 4,6-Diacetyl-1,3-benzenediol Synonym
- 4,6-Diacetylresorcinol Synonym
- Resodiacetophenone Synonym
- 5′-Acetyl-2′,4′-dihydroxyacetophenone Synonym
- 2′,4′-Dihydroxy-5′-acetylacetophenone Synonym
- 1,3-Diacetyl-4,6-dihydroxybenzene Synonym
- Resdiacetophenone Synonym
- 1,5-Diacetyl-2,4-dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 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 |
| 74.6 Ų | RDKit | |
| LogP | 1.5030000000000001 | RDKit |
| 1.503 | RDKit | |
| Molar Refractivity | 49.78060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
