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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 Mass:
148.20 g/mol
Names and Synonyms:
Isobutyrophenone
1-Propanone, 2-methyl-1-phenyl-
Isobutyrophenone
2-Methyl-1-phenyl-1-propanone
Isopropyl phenyl ketone
2-Methylpropiophenone
α-Methylpropiophenone
Phenyl isopropyl ketone
1-Phenyl-2-methyl-1-propanone
2-Methyl-1-phenylpropanone
NSC 6552
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
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
-1.3 °C
CAS Common Chemistry
Density
1.00 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.999 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSMGLVDZZMBWQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.3 °C | CAS Common Chemistry |
| Name | Isobutyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5253000000000005 | RDKit |
| Molar Refractivity | 45.61050000000003 | RDKit |
