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Molecule
1,3-Indandione
CAS: 606-23-5 · C9H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-23-5
- Molecular Formula
- C9H6O2
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
606-23-5
SMILES
O=C1CC(=O)c2ccccc21
InChI Key
UHKAJLSKXBADFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
Names and Synonyms
- 1,3-Indandione Synonym
- 1H-Indene-1,3(2H)-dione Synonym
- 1,3-Indandione Synonym
- Indandione Synonym
- 1,3-Diketohydrindene Synonym
- 1,3-Indanedione Synonym
- Indene-1,3(2H)-dione Synonym
- NSC 26329 Synonym
- NSC 6312 Synonym
- 1,3-Dioxobenzocyclopentane Synonym
- 2H-Indene-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.145 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Indandione | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UHKAJLSKXBADFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.5 °C (decomp) | CAS Common Chemistry |
| Name | 1,3-Indandione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.4557 | RDKit |
| Molar Refractivity | 39.72000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 146.036779432 g/mol | RDKit |
| Boiling Point | 112-115 °C @ 9-10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O2.
