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3-(Phenylmethylene)-2,4-Pentanedione
CAS: 4335-90-4 | C12H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4335-90-4
Molecular Formula:
C12H12O2
Molecular Mass:
188.23 g/mol
Names and Synonyms:
3-(Phenylmethylene)-2,4-Pentanedione
2,4-Pentanedione, 3-(phenylmethylene)-
2,4-Pentanedione, 3-benzylidene-
3-(Phenylmethylene)-2,4-pentanedione
Benzylidene acetylacetone
3-Benzylideneacetylacetone
3-Benzylidene-2,4-pentanedione
Benzalacetylacetone
1,1-Diacetyl-2-phenylethylene
(2,2-Diacetylvinyl)benzene
NSC 35140
Identifiers:
SMILES:
CC(=O)C(=Cc1ccccc1)C(C)=O
InChI:
InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
Key Properties
Boiling Point
150-152 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
169 °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 | 188.23 g/mol | CAS Common Chemistry |
| 188.22599999999997 g/mol | RDKit | |
| 188.083729624 g/mol | RDKit | |
| Boiling Point | 150-152 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=CC=1C=CC=CC1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYRGMNMVISROGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | 3-(Phenylmethylene)-2,4-pentanedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.248 | RDKit |
| Molar Refractivity | 55.78100000000003 | RDKit |
