2-Vinylphenol (CED0026684)

Record Information

Version

1.0

Creation Date

2016-05-25 23:24:12 UTC

Update Date

2026-08-25 04:13:17 UTC

Accession Number

CHEM026964

Identification

Common Name

2-Vinylphenol

Class

Small Molecule

Description

2-Vinylphenol is an organic compound with the chemical formula C8H8O and an average molecular weight of 120.15 g/mol. 2-Vinylphenol belongs to the styrenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from 20 recorded sources across several categories. Within the realm of electrical and electronic equipment, it is associated with antennas, amplifiers, coils, adjustable resistors, and cores yokes or armatures, among eight other items. In building and construction, it is found in roofs and ladders. It is also linked to food, food processing, and cookware, specifically in the preparation of wine or sparkling wine and the preparation of vinegar. Additionally, it is present in household cleaning and consumer products, including pipe accessories and other smoking requisites. Atmospheric transport sources include indoor air and dust. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₈O

Average Molecular Mass

120.149 g/mol

Monoisotopic Mass

120.058 g/mol

CAS Registry Number

695-84-1

IUPAC Name

2-ethenylphenol

Traditional Name

2-ethenylphenol

SMILES

OC1=CC=CC=C1C=C

InChI Identifier

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

InChI Key

JESXATFQYMPTNL-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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.56 g/L	ALOGPS
logP	2.11	ALOGPS
logP	2.41	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-6	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	13.04 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-9800000000-db0dc188d7d34a22b04d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-413df47b2ddc83626921	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5900000000-8e5741cf716a9268d075	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-9200000000-cf040088e7a5b850a108	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-57c140692ae0e2d7949d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-790a7a29cd1936826c79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-24335b3d408e7186506c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1072.0	Log mg/kg	[600:1900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Endothelin-converting enzyme 2	P0DPD6	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	133.901
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	140.518
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	14.7914
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	415.948
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	29.1156
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	69.8307
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	2182.5
Click to view 3D structure	Succinate-semialdehyde dehydrogenase, mitochondrial	P51649	Humans	Predicted (SEA)	4.43741
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	241.021
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	772.576
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	108.678
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	92.0178
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	32.2296
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	108.911
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	178.508
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1016.71
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	2811.6
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1262.17
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	404.582
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	11.8331
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	60.2553
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	55.1172
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	735.364