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Molecule
4-(4-Methoxyphenyl)-2-Butanone
CAS: 104-20-1 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-20-1
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
104-20-1
SMILES
COc1ccc(CCC(C)=O)cc1
InChI Key
PCBSXBYCASFXTM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 4-(4-Methoxyphenyl)-2-Butanone Systematic Name
- 2-Butanone, 4-(4-methoxyphenyl)- Synonym
- 2-Butanone, 4-(p-methoxyphenyl)- Synonym
- 4-(4-Methoxyphenyl)-2-butanone Synonym
- ENT 20279 Synonym
- 1-(p-Methoxyphenyl)-3-butanone Synonym
- 4-(p-Methoxyphenyl)-2-butanone Synonym
- p-Anisylacetone Synonym
- 1-(4-Methoxyphenyl)-3-butanone Synonym
- Raspberry ketone methyl ether Synonym
- 4-Methoxybenzylacetone Synonym
- NSC 405366 Synonym
- Anisylacetone Synonym
- 4-[4-(Methyloxy)phenyl]-2-butanone Synonym
- 4-(4′-Methoxyphenyl)-2-butanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0457 g/cm3 @ 20 °C | 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 |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.99600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 177 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 178.23 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
