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4,4-Dimethyl-1-Phenyl-1-Penten-3-One
CAS: 538-44-3 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-44-3
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
4,4-Dimethyl-1-Phenyl-1-Penten-3-One
1-Penten-3-one, 4,4-dimethyl-1-phenyl-
4,4-Dimethyl-1-phenyl-1-penten-3-one
Benzalpinacolone
Benzylidenepinacolone
tert-Butyl styryl ketone
2,2-Dimethyl-5-phenyl-4-penten-3-one
1,1-Dimethylethyl styryl ketone
NSC 15299
Identifiers:
SMILES:
CC(C)(C)C(=O)C=Cc1ccccc1
InChI:
InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
Key Properties
Boiling Point
152 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
43 °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 | 188.27 g/mol | CAS Common Chemistry |
| 188.120115132 g/mol | RDKit | |
| Boiling Point | 152 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHFHIZDYJXYXOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4,4-Dimethyl-1-phenyl-1-penten-3-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.315000000000002 | RDKit |
| Molar Refractivity | 59.93800000000004 | RDKit |
