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Molecule
Dibenzyl Ketone
CAS: 102-04-5 · C15H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-04-5
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
102-04-5
SMILES
O=C(Cc1ccccc1)Cc1ccccc1
InChI Key
YFKBXYGUSOXJGS-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Dibenzyl Ketone Synonym
- 2-Propanone, 1,3-diphenyl- Synonym
- 1,3-Diphenyl-2-propanone Synonym
- Dibenzyl ketone Synonym
- Benzyl ketone Synonym
- 1,3-Diphenylacetone Synonym
- 1,3-Diphenylpropanone Synonym
- α,α′-Diphenylacetone Synonym
- NSC 220312 Synonym
- NSC 407392 Synonym
- NSC 4577 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzyl_ketone | CAS Common Chemistry |
| Boiling Point | 331 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFKBXYGUSOXJGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | Dibenzyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0409000000000015 | RDKit |
| 3.0409 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 65.29900000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
