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Molecule
1,1-Diphenylacetone
CAS: 781-35-1 · C15H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 781-35-1
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
781-35-1
SMILES
CC(=O)C(c1ccccc1)c1ccccc1
InChI Key
DBNWBEGCONIRGQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3
Names and Synonyms
- 1,1-Diphenylacetone Systematic Name
- 2-Propanone, 1,1-diphenyl- Synonym
- 1,1-Diphenyl-2-propanone Synonym
- 1,1-Diphenylacetone Synonym
- Methyl diphenylmethyl ketone Synonym
- Benzhydryl methyl ketone Synonym
- NSC 400472 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1-Diphenylacetone | CAS Common Chemistry |
| Boiling Point | 307 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBNWBEGCONIRGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 1,1-Diphenylacetone | 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 | 3.4075000000000015 | RDKit |
| 3.4075 | RDKit | |
| Molar Refractivity | 65.40800000000004 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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1
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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.
