Back to Search
Molecule
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
Identifiers
CAS Registry Number
95-13-6
SMILES
C1=Cc2ccccc2C1
InChI Key
YBYIRNPNPLQARY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
Names and Synonyms
- Indene Common Name
- 1H-Indene Synonym
- Indene Synonym
- Indonaphthene Synonym
- Inden Synonym
- NSC 9270 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16299999999997 g/mol | RDKit | |
| 116.163 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9968 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indene | 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 |
| 2.2559 | RDKit | |
| Molar Refractivity | 39.180000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 116.062600256 g/mol | RDKit |
| Boiling Point | 181.6 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.16 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8.
