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Propiovanillone
CAS: 1835-14-9 | C10H12O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1835-14-9
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Propiovanillone
1-(4-Hydroxy-3-methoxyphenyl)propanone
1-Hydroxy-2-methoxy-4-propionylbenzene
1-(4′-Hydroxy-3′-methoxyphenyl)propan-1-one
NSC 16691
1-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-
Propiophenone, 4′-hydroxy-3′-methoxy-
1-(4-Hydroxy-3-methoxyphenyl)-1-propanone
Propioguaiacone
Propiovanillone
Guaiacyl-1-propanone
Ethyl guaiacyl ketone
Propioguaiacol
4′-Hydroxy-3′-methoxypropiophenone
α-Guaiacyl ethyl ketone
α-Guaiacylpropanone
1-(3-Methoxy-4-hydroxyphenyl)-1-propanone
1-Propiovanillone
1-(4-Hydroxy-3-methoxyphenyl)propan-1-one
Identifiers:
SMILES:
CCC(=O)c1ccc(O)c(OC)c1
InChI:
InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
Key Properties
Boiling Point
180-185 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
61-62 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 180-185 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 | RDKit |
