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Propioveratrone
CAS: 1835-04-7 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1835-04-7
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Propioveratrone
1-Propanone, 1-(3,4-dimethoxyphenyl)-
Propiophenone, 3′,4′-dimethoxy-
1-(3,4-Dimethoxyphenyl)-1-propanone
Propioveratrone
3,4-Dimethoxypropiophenone
3′,4′-Dimethoxypropiophenone
3,4-Dimethoxyphenyl ethyl ketone
Ethyl 3,4-dimethoxyphenyl ketone
NSC 16954
1,2-Dimethoxy-4-propionylbenzene
Identifiers:
SMILES:
CCC(=O)c1ccc(OC)c(OC)c1
InChI:
InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
Key Properties
Boiling Point
168-170 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
59-60 °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 | 194.23 g/mol | CAS Common Chemistry |
| 194.22999999999996 g/mol | RDKit | |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 168-170 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 | RDKit |
