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Dibenzoylmethane
CAS: 120-46-7 | C15H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-46-7
Molecular Formula:
C15H12O2
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Dibenzoylmethane
1,3-Propanedione, 1,3-diphenyl-
1,3-Diphenyl-1,3-propanedione
ω-Benzoylacetophenone
Phenyl phenacyl ketone
Dibenzoylmethane
2-Benzoylacetophenone
Karenz DK 2
Rhodiastab 83
NSC 406806
NSC 52984
NSC 6266
DBM
AD 158
1,3-Diphenylpropan-1,3-dione
Rhodiastab 83P
DBM 83
PB 201
Identifiers:
SMILES:
O=C(CC(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Boiling Point
219-221 °C
CAS Common Chemistry
Melting Point
70.5 °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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25900000000001 g/mol | RDKit | |
| 224.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzoylmethane | CAS Common Chemistry |
| Boiling Point | 219-221 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZZIMKJIVMHWJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5 °C | CAS Common Chemistry |
| Name | Dibenzoylmethane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.1423000000000014 | RDKit |
| Molar Refractivity | 66.16200000000003 | RDKit |
