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Molecule
2-Cyclohepten-1-One
CAS: 1121-66-0 · C7H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-66-0
- Molecular Formula
- C7H10O
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
1121-66-0
SMILES
O=C1C=CCCCC1
InChI Key
WZCRDVTWUYLPTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
Names and Synonyms
- 2-Cyclohepten-1-One Synonym
- 2-Cyclohepten-1-one Synonym
- Tropilene Synonym
- 2-Cycloheptenone Synonym
- NSC 155333 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15600000000002 g/mol | RDKit | |
| 110.156 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZCRDVTWUYLPTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyclohepten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6857 | RDKit |
| 1.78 | chempirical lib | |
| Molar Refractivity | 32.61499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 110.07316494 g/mol | RDKit |
| Boiling Point | 37.5 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O.
