Identification

PhytoHub ID
PHUB000540
Name
4-Ethylphenol
Systematic Name
Synonyms
Not Available
CAS Number
Not Available
Average Mass
122.1644
Monoisotopic Mass
122.073164942
Chemical Formula
C8H10O
IUPAC Name
ethylphenol
InChI Key
HXDOZKJGKXYMEW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
SMILES
CCC1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.15e+00 g/l
LogS (ALOGPS)
-1.30
LogP (ALOGPS)
2.54
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
37.6811
Polarizability
13.859074566809536
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.43952216186662
pKa (strongest acidic)
10.319334469148892

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

Record IDSourceDescriptionView
JP004033MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008427MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011067MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin 4-Ethylphenolhumanplasma, urineC8H10O122.073164942 Publications
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