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Molecule
4-Methyl-1-Phenyl-2-Pentanone
CAS: 5349-62-2 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5349-62-2
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
5349-62-2
SMILES
CC(C)CC(=O)Cc1ccccc1
InChI Key
DTYGTEGDVPAKDA-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Names and Synonyms
- 4-Methyl-1-Phenyl-2-Pentanone Synonym
- 2-Pentanone, 4-methyl-1-phenyl- Synonym
- 4-Methyl-1-phenyl-2-pentanone Synonym
- Benzyl isobutyl ketone Synonym
- Isobutyl benzyl ketone Synonym
- NSC 1268 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.25900000000001 g/mol | RDKit | |
| 176.259 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.969 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(CC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTYGTEGDVPAKDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-1-phenyl-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8443000000000014 | RDKit |
| 2.8443 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 54.60800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
| Boiling Point | 250.5 °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 |
|---|
200 ppm
180
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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 = 176.26 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
