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6-Hydroxyindan-1-One
CAS: 62803-47-8 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62803-47-8
Molecular Formula:
C9H8O2
Molecular Weight:
148.16099999999997 g/mol
Names and Synonyms:
6-Hydroxyindan-1-One
1H-Inden-1-one, 2,3-dihydro-6-hydroxy-
1-Indanone, 6-hydroxy-
2,3-Dihydro-6-hydroxy-1H-inden-1-one
6-Hydroxyindan-1-one
6-Hydroxy-2,3-dihydro-1H-inden-1-one
6-Hydroxy-2,3-dihydroinden-1-one
Identifiers:
SMILES:
O=C1CCc2ccc(O)cc21
InChI:
InChI=1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5211 | RDKit |
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C2=CC(O)=CC=C2CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MOANRQDXNNXOLW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 152 °C None | Legacy Database |
| cas-name | 6-Hydroxyindan-1-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.75830000000002 | RDKit |
