Identification

PhytoHub ID
PHUB001889
Name
Vanillyl alcohol
Systematic Name
Not Available
Synonyms
  • 4-(hydroxymethyl)-2-methoxyphenol
  • 4-Hydroxy-3-methoxy-benzenemethanol
  • Vanillic alcohol
CAS Number
498-00-0
Average Mass
154.165
Monoisotopic Mass
154.062994182
Chemical Formula
C8H10O3
IUPAC Name
4-(hydroxymethyl)-2-methoxyphenol
InChI Key
ZENOXNGFMSCLLL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
SMILES
COC1=CC(CO)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.94e+01 g/l
LogS (ALOGPS)
-0.72
LogP (ALOGPS)
0.50
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
49.69
Refractivity
41.318000000000005
Polarizability
15.781485564541585
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.817579686041258
pKa (strongest acidic)
9.915136507660787
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Miscellaneous phenolic acid metabolites

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", "Alkyl aryl ethers", "Anisoles", "Aromatic alcohols", "Benzyl alcohols", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Primary alcohols"]
External Descriptor Annotations
["a small molecule", "benzyl alcohols", "monomethoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzyl alcohol", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Primary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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