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
Similar Structures

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 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 Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80ApositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6EpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80ApositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=CC=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6E)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6L)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI M-80B)Not AvailablePositiveVView Spectrum
LC-MS/MSn/aadduct_type [M-H]- original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan LTQnegative8VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

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

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