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Indane
CAS: 496-11-7 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-11-7
Molecular Formula:
C9H10
Molecular Weight:
118.17899999999999 g/mol
Names and Synonyms:
Indane
NSC 5292
Benzocyclopentane
Indane
Hydrindonaphthene
1,2-Hydrindene
Hydrindene
2,3-Dihydroindene
2,3-Dihydro-1H-indene
Indan
1H-Indene, 2,3-dihydro-
Identifiers:
SMILES:
c1ccc2c(c1)CCC2
InChI:
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.17899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.07825032 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1753 | RDKit |
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Indane None | Legacy Database |
| cas-boiling-point | 177.9 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)CCC2 None | Legacy Database |
| cas-density | 0.9645 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51.4 °C None | Legacy Database |
| cas-name | Indane None | Legacy Database |
| wikipedia-name | Indane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.46700000000001 | RDKit |
