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Molecule
Indane
CAS: 496-11-7 · C9H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-11-7
- Molecular Formula
- C9H10
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
496-11-7
SMILES
c1ccc2c(c1)CCC2
InChI Key
PQNFLJBBNBOBRQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Names and Synonyms
- Indane Common Name
- 1H-Indene, 2,3-dihydro- Synonym
- Indan Synonym
- 2,3-Dihydro-1H-indene Synonym
- 2,3-Dihydroindene Synonym
- Hydrindene Synonym
- 1,2-Hydrindene Synonym
- Hydrindonaphthene Synonym
- Indane Synonym
- Benzocyclopentane Synonym
- NSC 5292 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999999 g/mol | RDKit | |
| 118.179 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9645 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indane | CAS Common Chemistry |
| Boiling Point | 177.9 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.4 °C | CAS Common Chemistry |
| Name | Indane | 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 | 2.1753 | RDKit |
| 2.19 | chempirical lib | |
| Molar Refractivity | 38.46700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 118.07825032 g/mol | RDKit |
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
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Quick conversion
MW = 118.18 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10.
