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Isobutyrophenone
CAS: 611-70-1 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-70-1
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
Isobutyrophenone
NSC 6552
2-Methyl-1-phenylpropanone
1-Phenyl-2-methyl-1-propanone
Phenyl isopropyl ketone
α-Methylpropiophenone
2-Methylpropiophenone
Isopropyl phenyl ketone
2-Methyl-1-phenyl-1-propanone
Isobutyrophenone
1-Propanone, 2-methyl-1-phenyl-
Identifiers:
SMILES:
CC(C)C(=O)c1ccccc1
InChI:
InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5253000000000005 | RDKit |
| molecular_mass | 148.20 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C(C)C None | Legacy Database |
| cas-density | 0.999 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BSMGLVDZZMBWQB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -1.3 °C None | Legacy Database |
| cas-name | Isobutyrophenone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.61050000000003 | RDKit |
