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Molecule
Benzosuberone
CAS: 826-73-3 · C11H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 826-73-3
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
826-73-3
SMILES
O=C1CCCCc2ccccc21
InChI Key
KWHUHTFXMNQHAA-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
Names and Synonyms
- Benzosuberone Synonym
- 5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro- Synonym
- 6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-one Synonym
- 1-Benzosuberanone Synonym
- Benzo[b]cycloheptan-1-one Synonym
- α-Benzosuberone Synonym
- 2,3-Benzosuberone Synonym
- 6,7,8,9-Tetrahydrobenzocyclohepten-5-one Synonym
- 1-Benzosuberone Synonym
- 5-Benzocycloheptanone Synonym
- Benzosuberone Synonym
- 1-Benzocycloheptanone Synonym
- NSC 87961 Synonym
- 6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one Synonym
- 6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.216 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0780 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWHUHTFXMNQHAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | Benzosuberone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.595700000000001 | RDKit |
| 2.5957 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 48.32750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 160.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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MW = 160.22 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
