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Molecule
Guaiacylacetone
CAS: 2503-46-0 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2503-46-0
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
2503-46-0
SMILES
COc1cc(CC(C)=O)ccc1O
InChI Key
LFVCJQWZGDLHSD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3
Names and Synonyms
- Guaiacylacetone Common Name
- 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- 2-Propanone, (4-hydroxy-3-methoxyphenyl)- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone Synonym
- Guaiacylacetone Synonym
- Vanillyl methyl ketone Synonym
- (4-Hydroxy-3-methoxyphenyl)acetone Synonym
- Methyl vanillyl ketone Synonym
- 2-Propiovanillone Synonym
- NSC 16690 Synonym
- 4-Hydroxy-3-methoxyphenyl-2-propanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFVCJQWZGDLHSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guaiacylacetone | 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 | 1.5322999999999998 | RDKit |
| 1.5323 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 49.04380000000003 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 | 115 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
