ChemFOnt: Showing chemical card for 4-Vinlyphenol (CFc000334752)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:26:50 UTC

Chemfont ID

CFc000334752

Molecule Identification

Common Name

4-Vinlyphenol

Definition

4-hydroxystyrene, also known as 4-vinylphenol, is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 4-hydroxystyrene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxystyrene can be synthesized from styrene. 4-hydroxystyrene can also be synthesized into 4-vinylphenol sulfate. 4-hydroxystyrene is a sweet, almond shell, and chemical tasting compound and can be found in a number of food items such as highbush blueberry, asparagus, tea, and corn, which makes 4-hydroxystyrene a potential biomarker for the consumption of these food products. 4-hydroxystyrene exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Vinylphenol	ChEBI
p-Hydroxystyrene	ChEBI
p-Vinylphenol	ChEBI

Chemical Formula

C₈H₈O

Average Molecular Weight

120.1485

Monoisotopic Molecular Weight

120.057514878

IUPAC Name

4-ethenylphenol

Traditional Name

4-vinylphenol

CAS Registry Number

2628-17-3

SMILES

OC1=CC=C(C=C)C=C1

InChI Identifier

InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

InChI Key

FUGYGGDSWSUORM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:1883 )
a small molecule (CPD-1075 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0004072)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Fruit

Berry

Bilberry (FooDB: FOOD00193)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.4 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.41	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.73 m³·mol⁻¹	ChemAxon
Polarizability	13.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon