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Molecule
2′,6′-Dihydroxyacetophenone
CAS: 699-83-2 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-83-2
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
699-83-2
SMILES
CC(=O)c1c(O)cccc1O
InChI Key
YPTJKHVBDCRKNF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
Names and Synonyms
- 2′,6′-Dihydroxyacetophenone Systematic Name
- Ethanone, 1-(2,6-dihydroxyphenyl)- Synonym
- Acetophenone, 2′,6′-dihydroxy- Synonym
- Acetophenone, 2,6-dihydroxy- Synonym
- 1-(2,6-Dihydroxyphenyl)ethanone Synonym
- γ-Resacetophenone Synonym
- 1,3-Benzenediol, 2-acetyl- Synonym
- 2-Acetylresorcinol Synonym
- 2′,6′-Dihydroxyacetophenone Synonym
- 2-Acetylbenzene-1,3-diol Synonym
- NSC 615 Synonym
- 1-(2,6-Dihydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(O)=CC=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPTJKHVBDCRKNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | 2′,6′-Dihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3003999999999998 | RDKit |
| 1.3004 | RDKit | |
| Molar Refractivity | 39.776100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
| Boiling Point | 120-130 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
