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4′-Isobutylacetophenone
CAS: 38861-78-8 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38861-78-8
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
4′-Isobutylacetophenone
Ethanone, 1-[4-(2-methylpropyl)phenyl]-
Acetophenone, 4′-isobutyl-
1-[4-(2-Methylpropyl)phenyl]ethanone
p-Isobutylacetophenone
4′-Isobutylacetophenone
p-Isobutylphenyl methyl ketone
1-Acetyl-4-isobutylbenzene
1-[4-(2-Methylpropyl)phenyl]-1-ethanone
4-(2-Methylpropyl)acetophenone
p-Acetylisobutylbenzene
NSC 173015
1-(4-Isobutylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(CC(C)C)cc1
InChI:
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
Key Properties
Boiling Point
135 °C
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 |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEAGRYYGYWZVPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Isobutylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.0877000000000017 | RDKit |
| Molar Refractivity | 54.98850000000004 | RDKit |
