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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
Names and Synonyms:
Benzosuberone
5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-
6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-one
1-Benzosuberanone
Benzo[b]cycloheptan-1-one
α-Benzosuberone
2,3-Benzosuberone
6,7,8,9-Tetrahydrobenzocyclohepten-5-one
1-Benzosuberone
5-Benzocycloheptanone
Benzosuberone
1-Benzocycloheptanone
NSC 87961
6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one
6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-one
Identifiers:
SMILES:
O=C1CCCCc2ccccc21
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
Key Properties
Boiling Point
139 °C
CAS Common Chemistry
Melting Point
202 °C
CAS Common Chemistry
Density
1.08 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 | 160.22 g/mol | CAS Common Chemistry |
| 160.216 g/mol | RDKit | |
| 160.088815004 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0780 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.32750000000003 | RDKit |
