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Molecule
Brevifolin
CAS: 90-24-4 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-24-4
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
90-24-4
SMILES
COc1cc(O)c(C(C)=O)c(OC)c1
InChI Key
FBUBVLUPUDBFME-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
Names and Synonyms
- Brevifolin Synonym
- Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)- Synonym
- Acetophenone, 2′-hydroxy-4′,6′-dimethoxy- Synonym
- 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone Synonym
- Brevifolin Synonym
- Phloroacetophenone dimethyl ether Synonym
- Xanthoxylin Synonym
- 2,4-Di-O-methylphloroacetophenone Synonym
- 2′-Hydroxy-4′,6′-dimethoxyacetophenone Synonym
- Brevifolin (Zanthoxylum) Synonym
- Phloroacetophenone 2,4-dimethyl ether Synonym
- 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene Synonym
- NSC 17392 Synonym
- 2-Acetyl-3,5-dimethoxyphenol Synonym
- 2′,4′-Dimethoxy-6′-hydroxyacetophenone Synonym
- 4′,6′-Dimethoxy-2′-hydroxyacetophenone Synonym
- 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brevifolin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=CC(OC)=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBUBVLUPUDBFME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | Xanthoxylin | CAS Common Chemistry |
| Brevifolin | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.6119999999999999 | RDKit |
| 1.612 | RDKit | |
| Molar Refractivity | 51.21530000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
| Boiling Point | 307 °C @ 760 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
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MW = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
