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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
Names and Synonyms:
3-Methyl-1-Phenyl-2-Butanone
2-Butanone, 3-methyl-1-phenyl-
3-Methyl-1-phenyl-2-butanone
Isopropylbenzyl ketone
Benzyl isopropyl ketone
1-Phenyl-3-methyl-2-butanone
NSC 406926
Identifiers:
SMILES:
CC(C)C(=O)Cc1ccccc1
InChI:
InChI=1S/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Key Properties
Boiling Point
237 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.99 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 | 162.23 g/mol | CAS Common Chemistry |
| 162.232 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.985 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 237 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 49.991000000000035 | RDKit |
