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Molecule
3-Methyl-4-Phenyl-3-Buten-2-One
CAS: 1901-26-4 · C11H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1901-26-4
- Molecular Formula
- C11H12O
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
1901-26-4
SMILES
CC(=O)C(C)=Cc1ccccc1
InChI Key
BQJFBHBDOAIIGS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3
Names and Synonyms
- 3-Methyl-4-Phenyl-3-Buten-2-One Systematic Name
- 3-Buten-2-one, 3-methyl-4-phenyl- Synonym
- 3-Methyl-4-phenyl-3-buten-2-one Synonym
- 3-Methyl-4-phenylbut-3-en-2-one Synonym
- Methyl α-methylstyryl ketone Synonym
- 4-Phenyl-3-methyl-3-buten-2-one Synonym
- NSC 46888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.21599999999998 g/mol | RDKit | |
| 160.216 g/mol | RDKit | |
| 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 |
| 2.6789 | RDKit | |
| Molar Refractivity | 50.77400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 160.088815004 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O.
