PhytoHub: Showing entry for 4-Vinylguaiacol

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

Similar Structures

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

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 Online Resources

Record ID	Source	Description	View
JP008192	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP009097	MassBank	EI-B Spectrum - -, [M]+*	View Spectra

Food Sources

	Name	Group
	Beer	Beverages, Alcoholic	Publications	Show
	Coffee	Coffee and coffee products	Publications	Show

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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Showing entry for 4-Vinylguaiacol