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Molecule
1-Indanone
CAS: 83-33-0 · C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-33-0
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
83-33-0
SMILES
O=C1CCc2ccccc21
InChI Key
QNXSIUBBGPHDDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
Names and Synonyms
- 1-Indanone Synonym
- 1H-Inden-1-one, 2,3-dihydro- Synonym
- 1-Indanone Synonym
- Indanone Synonym
- 2,3-Dihydro-1H-inden-1-one Synonym
- α-Hydrindone Synonym
- 1-Indone Synonym
- α-Indanone Synonym
- 2,3-Dihydro-1-indenone Synonym
- NSC 2581 Synonym
- 1H-Indan-1-one Synonym
- 1-Oxobenzocyclopentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Indanone | CAS Common Chemistry |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QNXSIUBBGPHDDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 1-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 | 1.8155000000000001 | RDKit |
| 1.8155 | RDKit | |
| Molar Refractivity | 39.09350000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
