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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 Mass:
116.16 g/mol
Names and Synonyms:
Indene
1H-Indene
Indene
Indonaphthene
Inden
NSC 9270
Identifiers:
SMILES:
C1=Cc2ccccc2C1
InChI:
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
Key Properties
Boiling Point
181.6 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-1.8 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 116.16 g/mol | CAS Common Chemistry |
| 116.16299999999997 g/mol | RDKit | |
| 116.062600256 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9968 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indene | CAS Common Chemistry |
| Boiling Point | 181.6 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.8 °C | CAS Common Chemistry |
| Name | Indene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2559000000000005 | RDKit |
| Molar Refractivity | 39.180000000000014 | RDKit |
