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
Miscellaneous polyphenols
Sub-class
Not Available

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0006-0900000000-78e97f8689a1bddce8d12017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004l-1900000000-aabb90db206495e1949c2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0006-0900000000-78e97f8689a1bddce8d12018-05-18View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004l-1900000000-aabb90db206495e1949c2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-e4b2ae72210dba8376c52016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fu-8900000000-96525d05990bd44a73e62017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-0900000000-4748791daa3cc6db33cb2020-07-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b529604eb0086ce7d85a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-cc4e2accb5dbfca1223a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9300000000-1a680f497983265f70002016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-992515c0effcfff517392016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-adf06e57ffef41aa20d02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9600000000-7855fd6420cc0a980f562016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-2c381eb3871f5dbd6a942021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9800000000-e2093cd31e1a5d12f8252021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-9000000000-dd7dfadb6034e83a56c02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-972f865a96261dcb891a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3900000000-cc2986e6d45482e40a362021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0i2d-9000000000-6a5b5c88ab894e1f72332021-09-23View Spectrum

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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