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Molecule
1-(4-Methoxyphenyl)-1-Penten-3-One
CAS: 104-27-8 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-27-8
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
104-27-8
SMILES
CCC(=O)C=Cc1ccc(OC)cc1
InChI Key
SLDQOBRACOQXGE-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3
Names and Synonyms
- 1-(4-Methoxyphenyl)-1-Penten-3-One Systematic Name
- 1-Penten-3-one, 1-(4-methoxyphenyl)- Synonym
- 1-Penten-3-one, 1-(p-methoxyphenyl)- Synonym
- 1-(4-Methoxyphenyl)-1-penten-3-one Synonym
- 1-p-Methoxyphenylpent-1-en-3-one Synonym
- α-Methylanisalacetone Synonym
- Ethyl p-methoxystyryl ketone Synonym
- NSC 133448 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.242 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 |
| 2.6875 | RDKit | |
| Molar Refractivity | 57.326000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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MW = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
