Identification

PhytoHub ID
PHUB001440
Name
Homovanillyl alcohol
Systematic Name
Not Available
Synonyms
  • (4-Hydroxy-3-methoxyphenyl)ethanol
CAS Number
Not Available
Average Mass
168.192
Monoisotopic Mass
168.078644246
Chemical Formula
C9H12O3
IUPAC Name
homovanillyl alcohol
InChI Key
XHUBSJRBOQIZNI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
SMILES
COC1=C(O)C=CC(CCO)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.16e+01 g/l
LogS (ALOGPS)
-1.16
LogP (ALOGPS)
0.95
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
49.69
Refractivity
46.073
Polarizability
17.670892239073048
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.410389186578838
pKa (strongest acidic)
10.185383789635116
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic 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", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Primary alcohols", "Tyrosols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Tyrosol", "Tyrosol derivative"]

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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