precursor

Showing entry for 4-Vinylphenol

Identification

PhytoHub ID
PHUB000548
Name
4-Vinylphenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
120.151
Monoisotopic Mass
120.057514878
Chemical Formula
C8H8O
IUPAC Name
4-ethenylphenol
InChI Key
FUGYGGDSWSUORM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
SMILES
OC1=CC=C(C=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.40e+00 g/l
LogS (ALOGPS)
-1.16
LogP (ALOGPS)
2.07
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
37.7252
Polarizability
13.150421702857809
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.9454925385022825
pKa (strongest acidic)
9.564744411272942
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
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Styrenes
Direct Parent Name
Styrenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["a small molecule", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow

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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