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5-Methoxyresorcinol
CAS: 2174-64-3 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2174-64-3
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
5-Methoxyresorcinol
1,3-Benzenediol, 5-methoxy-
Resorcinol, 5-methoxy-
5-Methoxy-1,3-benzenediol
1,3-Dihydroxy-5-methoxybenzene
Phloroglucinol monomethyl ether
O-Methylphloroglucinol
Flamenol
1-Methoxy-3,5-benzenediol
5-Methoxyresorcinol
Monomethylphloroglucinol
3-Hydroxy-5-methoxyphenol
3,5-Dihydroxyanisole
5-Methoxybenzene-1,3-diol
Identifiers:
SMILES:
COc1cc(O)cc(O)c1
InChI:
InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
Key Properties
Boiling Point
187-189 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
80.3 °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 | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 g/mol | RDKit | |
| Boiling Point | 187-189 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 36.323600000000006 | RDKit |
