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2′,6′-Dihydroxyacetophenone
CAS: 699-83-2 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-83-2
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
2′,6′-Dihydroxyacetophenone
1-(2,6-Dihydroxyphenyl)ethan-1-one
NSC 615
2-Acetylbenzene-1,3-diol
2′,6′-Dihydroxyacetophenone
2-Acetylresorcinol
1,3-Benzenediol, 2-acetyl-
γ-Resacetophenone
1-(2,6-Dihydroxyphenyl)ethanone
Acetophenone, 2,6-dihydroxy-
Acetophenone, 2′,6′-dihydroxy-
Ethanone, 1-(2,6-dihydroxyphenyl)-
Identifiers:
SMILES:
CC(=O)c1c(O)cccc1O
InChI:
InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 120-130 °C @ Press: 0.01 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C=1C(O)=CC=CC1O)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YPTJKHVBDCRKNF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 157-158 °C | Legacy Database | |
| cas-name | 2′,6′-Dihydroxyacetophenone | Legacy Database | |
| LogP | 1.3003999999999998 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.776100000000014 | RDKit |
