Back to Search
1-[4-(1-Methylethyl)Phenyl]Ethanone
CAS: 645-13-6 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-13-6
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
1-[4-(1-Methylethyl)Phenyl]Ethanone
Ethanone, 1-[4-(1-methylethyl)phenyl]-
Acetophenone, 4′-isopropyl-
1-[4-(1-Methylethyl)phenyl]ethanone
Cuminone
p-Isopropylacetophenone
4-Isopropylacetophenone
4′-Isopropylacetophenone
NSC 9165
1-(4-Isopropylphenyl)ethanone
1-(4-Isopropylphenyl)ethan-1-one
1-(4-Propan-2-ylphenyl)ethanone
1-[4-(Propan-2-yl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C(C)C)cc1
InChI:
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
Key Properties
Boiling Point
254 °C
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 | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9681 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 254 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDLCCNYKIIUWHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(1-Methylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.0126000000000017 | RDKit |
| Molar Refractivity | 50.535500000000035 | RDKit |
