Guaiacol
precursor
Showing entry for Guaiacol
Identification
- PhytoHub ID
- PHUB000309
- Name
- Guaiacol
- Systematic Name
- Not Available
- Synonyms
- 2-Methoxyphenol
- Methylcatechol
- CAS Number
- Not Available
- Average Mass
- 124.139
- Monoisotopic Mass
- 124.052429498
- Chemical Formula
- C7H8O2
- IUPAC Name
- 2-methoxyphenol
- InChI Key
- LHGVFZTZFXWLCP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
- SMILES
COC1=C(O)C=CC=C1
- Structure
Structure for Guaiacol
Calculated Properties
- Solubility (ALOGPS)
- 6.74e+01 g/l
- LogS (ALOGPS)
- -0.27
- LogP (ALOGPS)
- 1.32
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 29.46
- Refractivity
- 34.5021
- Polarizability
- 12.686283084612409
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.8904950754181264
- pKa (strongest acidic)
- 9.977540753803286
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 28591
- PubChem
- 460
- Chemistry Dashboard
- DTXSID0023113
- KNApSAcK
- C00002654
- MetaboLights
- MTBLC28591
- Phenol-Explorer
- 650
- PeakForestCompound
- 000270
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
- External Descriptor Annotations
- ["a guaiacol", "monomethoxybenzene", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP003526 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP004009 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008433 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011788 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available