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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
Names and Synonyms:
Dibenzyl Ketone
2-Propanone, 1,3-diphenyl-
1,3-Diphenyl-2-propanone
Dibenzyl ketone
Benzyl ketone
1,3-Diphenylacetone
1,3-Diphenylpropanone
α,α′-Diphenylacetone
NSC 220312
NSC 407392
NSC 4577
Identifiers:
SMILES:
O=C(Cc1ccccc1)Cc1ccccc1
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
Key Properties
Boiling Point
331 °C
CAS Common Chemistry
Melting Point
35 °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 |
| 210.27599999999998 g/mol | RDKit | |
| 210.104465068 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 |
| Molar Refractivity | 65.29900000000004 | RDKit |
