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2-Indanone
CAS: 615-13-4 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-13-4
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999995 g/mol
Names and Synonyms:
2-Indanone
1,3-Dihydroinden-2-one
2,3-Dihydro-1H-inden-2-one
2-Oxobenzocyclopentane
1H-Inden-2(3H)-one
2-Oxoindane
1,3-Dihydro-2H-inden-2-one
2-Indanone
2H-Inden-2-one, 1,3-dihydro-
Identifiers:
SMILES:
O=C1Cc2ccccc2C1
InChI:
InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16199999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3543 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 84-89 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CC=2C=CC=CC2C1 None | Legacy Database |
| cas-density | 1.0712 g/cm3 @ Temp: 66.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UMJJFEIKYGFCAT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59 °C None | Legacy Database |
| cas-name | 2-Indanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.85700000000001 | RDKit |
