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4-Methyl-1-Phenyl-2-Pentanone
CAS: 5349-62-2 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5349-62-2
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
4-Methyl-1-Phenyl-2-Pentanone
2-Pentanone, 4-methyl-1-phenyl-
4-Methyl-1-phenyl-2-pentanone
Benzyl isobutyl ketone
Isobutyl benzyl ketone
NSC 1268
Identifiers:
SMILES:
CC(C)CC(=O)Cc1ccccc1
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
Key Properties
Boiling Point
250.5 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.97 g/cm³
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 | 176.26 g/mol | CAS Common Chemistry |
| 176.25900000000001 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.969 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 250.5 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 54.60800000000004 | RDKit |
