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1,3-Indandione
CAS: 606-23-5 | C9H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-23-5
Molecular Formula:
C9H6O2
Molecular Mass:
146.14 g/mol
Names and Synonyms:
1,3-Indandione
1H-Indene-1,3(2H)-dione
1,3-Indandione
Indandione
1,3-Diketohydrindene
1,3-Indanedione
Indene-1,3(2H)-dione
NSC 26329
NSC 6312
1,3-Dioxobenzocyclopentane
2H-Indene-1,3-dione
Identifiers:
SMILES:
O=C1CC(=O)c2ccccc21
InChI:
InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
Key Properties
Boiling Point
112-115 °C @ Press: 9-10 Torr
CAS Common Chemistry
Melting Point
131.5 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.036779432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Indandione | CAS Common Chemistry |
| Boiling Point | 112-115 °C @ Press: 9-10 Torr | 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 | RDKit |
