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Molecule
3-Benzyloxycyclobutanone
CAS: 30830-27-4 · C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30830-27-4
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
30830-27-4
SMILES
O=C1CC(OCc2ccccc2)C1
InChI Key
GPPSQLLIFNWNSB-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c12-10-6-11(7-10)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
Names and Synonyms
- 3-Benzyloxycyclobutanone Synonym
- Cyclobutanone, 3-(phenylmethoxy)- Synonym
- Cyclobutanone, 3-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)cyclobutanone Synonym
- 3-Benzyloxycyclobutanone Synonym
- 3-Benzyloxycyclobutan-1-one Synonym
- 3-(Phenylmethoxy)cyclobutan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0896 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CC(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c12-10-6-11(7-10)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPPSQLLIFNWNSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Benzyloxycyclobutanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9347 | RDKit |
| 2.09 | chempirical lib | |
| Molar Refractivity | 49.26000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
| Boiling Point | 123 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 176.22 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
