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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
Names and Synonyms:
1,1-Diphenylacetone
2-Propanone, 1,1-diphenyl-
1,1-Diphenyl-2-propanone
1,1-Diphenylacetone
Methyl diphenylmethyl ketone
Benzhydryl methyl ketone
NSC 400472
Identifiers:
SMILES:
CC(=O)C(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
307 °C
CAS Common Chemistry
Melting Point
46 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.276 g/mol | RDKit | |
| 210.104465068 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 |
| Molar Refractivity | 65.40800000000004 | RDKit |
