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Molecule
Propioveratrone
CAS: 1835-04-7 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1835-04-7
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
1835-04-7
SMILES
CCC(=O)c1ccc(OC)c(OC)c1
InChI Key
SBMSBQOMJGZBRY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
Names and Synonyms
- Propioveratrone Common Name
- 1-Propanone, 1-(3,4-dimethoxyphenyl)- Synonym
- Propiophenone, 3′,4′-dimethoxy- Synonym
- 1-(3,4-Dimethoxyphenyl)-1-propanone Synonym
- Propioveratrone Synonym
- 3,4-Dimethoxypropiophenone Synonym
- 3′,4′-Dimethoxypropiophenone Synonym
- 3,4-Dimethoxyphenyl ethyl ketone Synonym
- Ethyl 3,4-dimethoxyphenyl ketone Synonym
- NSC 16954 Synonym
- 1,2-Dimethoxy-4-propionylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.22999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C(OC)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBMSBQOMJGZBRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | Propioveratrone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2965 | RDKit |
| Molar Refractivity | 54.16750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 168-170 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
