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3-Methyl-4-Phenyl-3-Buten-2-One
CAS: 1901-26-4 | C11H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1901-26-4
Molecular Formula:
C11H12O
Molecular Mass:
160.22 g/mol
Names and Synonyms:
3-Methyl-4-Phenyl-3-Buten-2-One
3-Buten-2-one, 3-methyl-4-phenyl-
3-Methyl-4-phenyl-3-buten-2-one
3-Methyl-4-phenylbut-3-en-2-one
Methyl α-methylstyryl ketone
4-Phenyl-3-methyl-3-buten-2-one
NSC 46888
Identifiers:
SMILES:
CC(=O)C(C)=Cc1ccccc1
InChI:
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3
Key Properties
Boiling Point
130-135 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
37-38 °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 | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999998 g/mol | RDKit | |
| 160.088815004 g/mol | RDKit | |
| Boiling Point | 130-135 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=CC=1C=CC=CC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQJFBHBDOAIIGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-phenyl-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6789000000000005 | RDKit |
| Molar Refractivity | 50.77400000000003 | RDKit |
