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Molecule
5-Methoxyresorcinol
CAS: 2174-64-3 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2174-64-3
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
2174-64-3
SMILES
COc1cc(O)cc(O)c1
InChI Key
HDVRLUFGYQYLFJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
Names and Synonyms
- 5-Methoxyresorcinol Synonym
- 1,3-Benzenediol, 5-methoxy- Synonym
- Resorcinol, 5-methoxy- Synonym
- 5-Methoxy-1,3-benzenediol Synonym
- 1,3-Dihydroxy-5-methoxybenzene Synonym
- Phloroglucinol monomethyl ether Synonym
- O-Methylphloroglucinol Synonym
- Flamenol Synonym
- 1-Methoxy-3,5-benzenediol Synonym
- 5-Methoxyresorcinol Synonym
- Monomethylphloroglucinol Synonym
- 3-Hydroxy-5-methoxyphenol Synonym
- 3,5-Dihydroxyanisole Synonym
- 5-Methoxybenzene-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.138 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDVRLUFGYQYLFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.3 °C | CAS Common Chemistry |
| Name | 5-Methoxyresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.1063999999999998 | RDKit |
| 1.1064 | RDKit | |
| Molar Refractivity | 36.323600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
| Boiling Point | 187-189 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
