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1-(4-Methoxyphenyl)-1-Penten-3-One
CAS: 104-27-8 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-27-8
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
1-(4-Methoxyphenyl)-1-Penten-3-One
1-Penten-3-one, 1-(4-methoxyphenyl)-
1-Penten-3-one, 1-(p-methoxyphenyl)-
1-(4-Methoxyphenyl)-1-penten-3-one
1-p-Methoxyphenylpent-1-en-3-one
α-Methylanisalacetone
Ethyl p-methoxystyryl ketone
NSC 133448
Identifiers:
SMILES:
CCC(=O)C=Cc1ccc(OC)cc1
InChI:
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3
Key Properties
Melting Point
61 °C
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLDQOBRACOQXGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)-1-penten-3-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.687500000000001 | RDKit |
| Molar Refractivity | 57.326000000000036 | RDKit |
