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1-(4-Methoxyphenyl)-1-Butanone
CAS: 4160-51-4 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4160-51-4
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
1-(4-Methoxyphenyl)-1-Butanone
1-Butanone, 1-(4-methoxyphenyl)-
Butyrophenone, 4′-methoxy-
1-(4-Methoxyphenyl)-1-butanone
p-Methoxybutyrophenone
4-Methoxybutyrophenone
4′-Methoxybutyrophenone
4-Butanoylanisole
Propyl p-anisyl ketone
Propyl 4-methoxyphenyl ketone
NSC 5615
1-Butyryl-4-methoxybenzene
Identifiers:
SMILES:
CCCC(=O)c1ccc(OC)cc1
InChI:
InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
158-159 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
21-22 °C
CAS Common Chemistry
Density
1.03 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 |
| 178.23099999999997 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0339 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 158-159 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLCDSZXBELPBRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21-22 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)-1-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 | 2.678000000000001 | RDKit |
| Molar Refractivity | 52.23250000000004 | RDKit |
