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Molecule
Cyclobutyl Phenyl Ketone
CAS: 5407-98-7 · C11H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5407-98-7
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
5407-98-7
SMILES
O=C(c1ccccc1)C1CCC1
InChI Key
MVEBDOSCXOQNAR-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Names and Synonyms
- Cyclobutyl Phenyl Ketone Common Name
- Methanone, cyclobutylphenyl- Synonym
- Ketone, cyclobutyl phenyl Synonym
- Cyclobutylphenylmethanone Synonym
- Cyclobutane, benzoyl- Synonym
- Cyclobutyl phenyl ketone Synonym
- Benzoylcyclobutane Synonym
- Phenyl cyclobutyl ketone Synonym
- NSC 10744 Synonym
- 1-Cyclobutyl-1-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999992 g/mol | RDKit | |
| 160.216 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0440 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MVEBDOSCXOQNAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutyl phenyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6694000000000013 | RDKit |
| 2.6694 | RDKit | |
| Molar Refractivity | 48.11350000000003 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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 160.22 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
