Back to Search
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 Weight:
146.14499999999998 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Indandione None | Legacy Database |
| cas-boiling-point | 112-115 °C @ Press: 9-10 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C(=O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UHKAJLSKXBADFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131.5 °C (decomp) None | Legacy Database |
| cas-name | 1,3-Indandione None | Legacy Database |
| wikipedia-name | 1,3-Indandione None | Legacy Database |
| LogP | 1.4557 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.72000000000001 | RDKit |
