Identification

PhytoHub ID
PHUB000621
Name
Isoeugenol
Systematic Name
Not Available
Synonyms
  • 4-Propenylguaiacol
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
InChI Key
BJIOGJUNALELMI-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
SMILES
COC1=CC(\C=C\C)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.36e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
2.79
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
29.46
Refractivity
49.8619
Polarizability
18.297881501529915
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.8937792336789006
pKa (strongest acidic)
10.013922795139589
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["isoeugenol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP001244MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001245MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009331MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009445MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009741MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

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

Back