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Molecule
Dicyclopropyl Ketone
CAS: 1121-37-5 · C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1121-37-5
- Molecular Formula
- C7H10O
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
1121-37-5
SMILES
O=C(C1CC1)C1CC1
InChI Key
BIPUHAHGLJKIPK-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O/c8-7(5-1-2-5)6-3-4-6/h5-6H,1-4H2
Names and Synonyms
- Dicyclopropyl Ketone Synonym
- Methanone, dicyclopropyl- Synonym
- Cyclopropyl ketone Synonym
- Dicyclopropylmethanone Synonym
- Dicyclopropyl ketone Synonym
- NSC 49148 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.156 g/mol | RDKit | |
| Boiling Point | 161 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1CC1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c8-7(5-1-2-5)6-3-4-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BIPUHAHGLJKIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.0-44.5 °C | CAS Common Chemistry |
| Name | Dicyclopropyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3755 | RDKit |
| Molar Refractivity | 30.454999999999984 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 110.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
