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
guaiacol
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

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

Taxonomy

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

Record IDSourceDescriptionView
JP003526MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004009MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008433MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011788MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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