Back to Search
Molecule
Propiovanillone
CAS: 1835-14-9 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1835-14-9
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
1835-14-9
SMILES
CCC(=O)c1ccc(O)c(OC)c1
InChI Key
FBGXENQFSMMBNY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
Names and Synonyms
- Propiovanillone Common Name
- 1-(4-Hydroxy-3-methoxyphenyl)propanone Synonym
- 1-Hydroxy-2-methoxy-4-propionylbenzene Synonym
- 1-(4′-Hydroxy-3′-methoxyphenyl)propan-1-one Synonym
- NSC 16691 Synonym
- 1-Propanone, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- Propiophenone, 4′-hydroxy-3′-methoxy- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-1-propanone Synonym
- Propioguaiacone Synonym
- Propiovanillone Synonym
- Guaiacyl-1-propanone Synonym
- Ethyl guaiacyl ketone Synonym
- Propioguaiacol Synonym
- 4′-Hydroxy-3′-methoxypropiophenone Synonym
- α-Guaiacyl ethyl ketone Synonym
- α-Guaiacylpropanone Synonym
- 1-(3-Methoxy-4-hydroxyphenyl)-1-propanone Synonym
- 1-Propiovanillone Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(OC)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBGXENQFSMMBNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | Propiovanillone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.9935 | RDKit |
| Molar Refractivity | 49.28030000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 180-185 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
