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Molecule
2-Indanone
CAS: 615-13-4 · C9H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-13-4
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
615-13-4
SMILES
O=C1Cc2ccccc2C1
InChI Key
UMJJFEIKYGFCAT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
Names and Synonyms
- 2-Indanone Systematic Name
- 2H-Inden-2-one, 1,3-dihydro- Synonym
- 2-Indanone Synonym
- 1,3-Dihydro-2H-inden-2-one Synonym
- 2-Oxoindane Synonym
- 1H-Inden-2(3H)-one Synonym
- 2-Oxobenzocyclopentane Synonym
- 2,3-Dihydro-1H-inden-2-one Synonym
- 1,3-Dihydroinden-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999995 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0712 g/cm3 @ 66.8 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UMJJFEIKYGFCAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | 2-Indanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3543 | RDKit |
| Molar Refractivity | 38.85700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 132.057514876 g/mol | RDKit |
| Boiling Point | 84-89 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 132.16 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
