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Indene
CAS: 95-13-6 | C9H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-13-6
Molecular Formula:
C9H8
Molecular Weight:
116.16299999999997 g/mol
Names and Synonyms:
Indene
NSC 9270
Inden
Indonaphthene
Indene
1H-Indene
Identifiers:
SMILES:
C1=Cc2ccccc2C1
InChI:
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
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 | 116.16 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Indene None | Legacy Database |
| cas-boiling-point | 181.6 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)C=CC2 None | Legacy Database |
| cas-density | 0.9968 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -1.8 °C None | Legacy Database |
| cas-name | Indene None | Legacy Database |
| wikipedia-name | Indene None | Legacy Database |
| LogP | 2.2559000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.180000000000014 | RDKit |
