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Guaiacol
CAS: 90-05-1 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-05-1
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999997 g/mol
Names and Synonyms:
Guaiacol
Phenol, 2-methoxy-
Pyrocatechol monomethyl ether
Methylcatechol
NSC 3815
2-Methoxyl-4-vinylphenol
Phenol, o-methoxy-
2-Methoxyphenol
Guaiacol
o-Hydroxyanisole
o-Methoxyphenol
Pyroguaiac acid
2-Hydroxyanisole
1-Hydroxy-2-methoxybenzene
O-Methyl catechol
Anastil
Guaiastil
o-Guaiacol
Identifiers:
SMILES:
COc1ccccc1O
InChI:
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4008 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Guaiacol None | Legacy Database |
| cas-boiling-point | 204-206 °C None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1OC None | Legacy Database |
| cas-density | 1.1287 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | Guaiacol None | Legacy Database |
| wikipedia-name | Guaiacol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.6588 | RDKit |
