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Molecule
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
Identifiers
CAS Registry Number
4160-51-4
SMILES
CCCC(=O)c1ccc(OC)cc1
InChI Key
JLCDSZXBELPBRD-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 1-(4-Methoxyphenyl)-1-Butanone Systematic Name
- 1-Butanone, 1-(4-methoxyphenyl)- Synonym
- Butyrophenone, 4′-methoxy- Synonym
- 1-(4-Methoxyphenyl)-1-butanone Synonym
- p-Methoxybutyrophenone Synonym
- 4-Methoxybutyrophenone Synonym
- 4′-Methoxybutyrophenone Synonym
- 4-Butanoylanisole Synonym
- Propyl p-anisyl ketone Synonym
- Propyl 4-methoxyphenyl ketone Synonym
- NSC 5615 Synonym
- 1-Butyryl-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0339 g/cm3 @ 40 °C | 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 |
| 2.678 | RDKit | |
| Molar Refractivity | 52.23250000000004 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 | 158-159 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
