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4-(4-Methoxyphenyl)-2-Butanone
CAS: 104-20-1 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-20-1
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
4-(4-Methoxyphenyl)-2-Butanone
2-Butanone, 4-(4-methoxyphenyl)-
2-Butanone, 4-(p-methoxyphenyl)-
4-(4-Methoxyphenyl)-2-butanone
ENT 20279
1-(p-Methoxyphenyl)-3-butanone
4-(p-Methoxyphenyl)-2-butanone
p-Anisylacetone
1-(4-Methoxyphenyl)-3-butanone
Raspberry ketone methyl ether
4-Methoxybenzylacetone
NSC 405366
Anisylacetone
4-[4-(Methyloxy)phenyl]-2-butanone
4-(4′-Methoxyphenyl)-2-butanone
Identifiers:
SMILES:
COc1ccc(CCC(C)=O)cc1
InChI:
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
177 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
9 °C
CAS Common Chemistry
Density
1.05 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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0457 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCBSXBYCASFXTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | 4-(4-Methoxyphenyl)-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2168 | RDKit |
| Molar Refractivity | 51.99600000000003 | RDKit |
