4-Vinylguaiacol
precursor
Showing entry for 4-Vinylguaiacol
Identification
- PhytoHub ID
- PHUB000547
- Name
- 4-Vinylguaiacol
- Systematic Name
- Not Available
- Synonyms
- 2-Methoxy-4-vinylphenol
- 4-Vinyl-1,2-benzenediol; 2-Me ether
- Hesperetol
- CAS Number
- 7786-61-0
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 4-ethenyl-2-methoxyphenol
- InChI Key
- YOMSJEATGXXYPX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
- SMILES
COC1=C(O)C=CC(C=C)=C1
- Structure
Structure for 4-Vinylguaiacol
Calculated Properties
- Solubility (ALOGPS)
- 7.42e+00 g/l
- LogS (ALOGPS)
- -1.31
- LogP (ALOGPS)
- 1.84
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.46
- Refractivity
- 44.18840000000001
- Polarizability
- 15.98631844617075
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.89373168768089
- pKa (strongest acidic)
- 10.034622277956638
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 42438
- PubChem
- 332
- Chemistry Dashboard
- DTXSID7052529
- KNApSAcK
- C00029546
- MetaboLights
- MTBLC42438
- Phenol-Explorer
- 632
- FooDB (Compounds)
- FDB000857
- PeakForestCompound
- 000425
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
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", "Styrenes"]
- External Descriptor Annotations
- ["an aromatic compound", "phenols"]
- Substituent Names
- ["1-hydroxy-2-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", "Styrene"]
Spectra from Phytohub
Food Sources
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