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Molecule
6-Hydroxyindan-1-One
CAS: 62803-47-8 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62803-47-8
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
62803-47-8
SMILES
O=C1CCc2ccc(O)cc21
InChI Key
MOANRQDXNNXOLW-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2
Names and Synonyms
- 6-Hydroxyindan-1-One Synonym
- 1H-Inden-1-one, 2,3-dihydro-6-hydroxy- Synonym
- 1-Indanone, 6-hydroxy- Synonym
- 2,3-Dihydro-6-hydroxy-1H-inden-1-one Synonym
- 6-Hydroxyindan-1-one Synonym
- 6-Hydroxy-2,3-dihydro-1H-inden-1-one Synonym
- 6-Hydroxy-2,3-dihydroinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.161 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(O)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOANRQDXNNXOLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 6-Hydroxyindan-1-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5211 | RDKit |
| Molar Refractivity | 40.75830000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 148.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
