O-VINYLANISOLE (CED0181563)

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:44 UTC

Update Date

2026-08-25 07:50:36 UTC

Accession Number

CHEM007832

Identification

Common Name

O-VINYLANISOLE

Class

Small Molecule

Description

O-VINYLANISOLE is an organic compound with the formula C9H10O and an average molecular weight of 134.18 g/mol. O-VINYLANISOLE belongs to the anisoles, a subclass of phenol ethers within the organic compounds. Within the broader chemical hierarchy, it is further classified as part of the benzenoids superclass. In industrial applications, the compound serves as a flavouring agent and a nutrient. It has been identified in or released from 11 recorded sources, specifically within electrical and electronic equipment. These sources include antennas, auxiliary devices, coils, discharge lamps, and electric switches, among six other components.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethenyl-2-methoxy-benzene	HMDB
1-Ethenyl-2-methoxybenzene, 9ci	HMDB
1-Methoxy-2-vinylbenzene	HMDB
2-Methoxystyrene	HMDB
2-Vinylanisole	HMDB
O-Methoxystyrene	HMDB
O-Vinyl-anisole	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Mass

134.175 g/mol

Monoisotopic Mass

134.073 g/mol

CAS Registry Number

612-15-7

IUPAC Name

1-ethenyl-2-methoxybenzene

Traditional Name

benzene, 1-ethenyl-2-methoxy-

SMILES

COC1=CC=CC=C1C=C

InChI Identifier

InChI=1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3

InChI Key

SFBTTWXNCQVIEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
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	0.26 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.55	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.21 m³·mol⁻¹	ChemAxon
Polarizability	15.01 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	splash10-00lu-5900000000-564bdd396c76f5a84fef	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-c7c7f8b2455e7dfbf19c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-cd1fbb06d54c8a8112c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-9400000000-99bbfe53845b2c301c6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-56365b7c47cae81283f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-d1c9e8723eb24dc896fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ldu-9600000000-ba2424845f3db4a799c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-b646282963ddd573b4f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fsi-0900000000-9750a64010488006c9f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9700000000-edfdc75824324e85d1b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-2ca3080c18ee398965b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-6900000000-364f9b0cf5728eb6cdfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fvi-9100000000-0b86efea3ede142e7c01	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
2362.0	Log mg/kg	[1300:4200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	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
532	Selectors	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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	Transcription factor EB	P19484	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	3.11397
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	242.656
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	186.371
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	169.4
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	87.4247
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	11.366
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	50.9912
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	130.397
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	168.076
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	43.2063
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	303.923
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	78.2385
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	60.7224
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	188.707
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	422.955
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	19.8516
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	257.214
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	327.59
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	837.735
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	730.07
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	716.991
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	517.152
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	33.3973
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	1582.67