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Molecule
Dehydrozingerone
CAS: 1080-12-2 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1080-12-2
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
1080-12-2
SMILES
COc1cc(C=CC(C)=O)ccc1O
InChI Key
AFWKBSMFXWNGRE-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3
Names and Synonyms
- Dehydrozingerone Synonym
- 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)- Synonym
- 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one Synonym
- 3-Methoxy-4-hydroxybenzalacetone Synonym
- Dehydrozingerone Synonym
- Feruloylmethane Synonym
- [0]-Paradol, dehydro- Synonym
- Dehydro[0]-paradol Synonym
- 4-Hydroxy-3-methoxystyryl methyl ketone Synonym
- 4-Hydroxy-3-methoxybenzylideneacetone Synonym
- Vanillalacetone Synonym
- NSC 26613 Synonym
- NSC 4019 Synonym
- NSC 44708 Synonym
- NSC 45411 Synonym
- NSC 5316 Synonym
- Dehydrogingerone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.214 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFWKBSMFXWNGRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Dehydrozingerone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0029999999999997 | RDKit |
| 2.003 | RDKit | |
| Molar Refractivity | 54.373800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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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MW = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
