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Molecule
3-Methyl-1-Phenyl-2-Butanone
CAS: 2893-05-2 · C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2893-05-2
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
2893-05-2
SMILES
CC(C)C(=O)Cc1ccccc1
InChI Key
ZATIMOAGKJEVGN-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Names and Synonyms
- 3-Methyl-1-Phenyl-2-Butanone Systematic Name
- 2-Butanone, 3-methyl-1-phenyl- Synonym
- 3-Methyl-1-phenyl-2-butanone Synonym
- Isopropylbenzyl ketone Synonym
- Benzyl isopropyl ketone Synonym
- 1-Phenyl-3-methyl-2-butanone Synonym
- NSC 406926 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.232 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.985 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(CC=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZATIMOAGKJEVGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-phenyl-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4542 | RDKit |
| 2.63 | chempirical lib | |
| Molar Refractivity | 49.991000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
| Boiling Point | 237 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 162.23 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
