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1-[2-Methyl-5-(1-Methylethyl)Phenyl]Ethanone
CAS: 1202-08-0 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1202-08-0
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-[2-Methyl-5-(1-Methylethyl)Phenyl]Ethanone
Ethanone, 1-[2-methyl-5-(1-methylethyl)phenyl]-
Acetophenone, 5′-isopropyl-2′-methyl-
1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone
2-Acetyl-p-cymene
1-Acetyl-5-isopropyl-2-methylbenzene
NSC 9414
1-(5-Isopropyl-2-methylphenyl)ethanone
1-(5-Isopropyl-2-methylphenyl)ethan-1-one
1-(2-Methyl-5-propan-2-ylphenyl)ethanone
1-[2-Methyl-5-(propan-2-yl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C(C)C)ccc1C
InChI:
InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3
Key Properties
Boiling Point
249.5 °C
CAS Common Chemistry
Melting Point
<-20 °C
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 | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9864 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 249.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(=CC=C1C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVNVQCXLRILPCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.3210200000000016 | RDKit |
| Molar Refractivity | 55.272500000000036 | RDKit |
