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2-Cyclohepten-1-One
CAS: 1121-66-0 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-66-0
Molecular Formula:
C7H10O
Molecular Weight:
110.15600000000002 g/mol
Names and Synonyms:
2-Cyclohepten-1-One
2-Cyclohepten-1-one
Tropilene
2-Cycloheptenone
NSC 155333
Identifiers:
SMILES:
O=C1C=CCCCC1
InChI:
InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.16 g/mol | Legacy Database |
| cas-boiling-point | 37.5 °C @ Press: 0.6 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=CCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WZCRDVTWUYLPTR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Cyclohepten-1-one None | Legacy Database |
| LogP | 1.6857 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.15600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.61499999999999 | RDKit |
