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Molecule
4-Ethylbenzophenone
CAS: 18220-90-1 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18220-90-1
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
18220-90-1
SMILES
CCc1ccc(C(=O)c2ccccc2)cc1
InChI Key
IJUPTKULISHEID-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11H,2H2,1H3
Names and Synonyms
- 4-Ethylbenzophenone Synonym
- Methanone, (4-ethylphenyl)phenyl- Synonym
- Benzophenone, 4-ethyl- Synonym
- (4-Ethylphenyl)phenylmethanone Synonym
- p-Ethylbenzophenone Synonym
- 4-Ethylbenzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.276 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0690 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJUPTKULISHEID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethylbenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.480000000000002 | RDKit |
| 3.48 | RDKit | |
| Molar Refractivity | 65.69450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 210.104465068 g/mol | RDKit |
| Boiling Point | 325-326 °C @ 720 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 210.28 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
