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Molecule
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 Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
90-05-1
SMILES
COc1ccccc1O
InChI Key
LHGVFZTZFXWLCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Names and Synonyms
- Guaiacol Synonym
- Phenol, 2-methoxy- Synonym
- Pyrocatechol monomethyl ether Synonym
- Methylcatechol Synonym
- NSC 3815 Synonym
- 2-Methoxyl-4-vinylphenol Synonym
- Phenol, o-methoxy- Synonym
- 2-Methoxyphenol Synonym
- Guaiacol Synonym
- o-Hydroxyanisole Synonym
- o-Methoxyphenol Synonym
- Pyroguaiac acid Synonym
- 2-Hydroxyanisole Synonym
- 1-Hydroxy-2-methoxybenzene Synonym
- O-Methyl catechol Synonym
- Anastil Synonym
- Guaiastil Synonym
- o-Guaiacol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1287 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guaiacol | CAS Common Chemistry |
| Boiling Point | 204-206 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Guaiacol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.4008 | RDKit |
| Molar Refractivity | 34.6588 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
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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Quick conversion
MW = 124.14 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
