precursor

Showing entry for 4-Ethylguaiacol

Identification

PhytoHub ID
PHUB000539
Name
4-Ethylguaiacol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.193
Monoisotopic Mass
152.083729626
Chemical Formula
C9H12O2
IUPAC Name
4-ethyl-2-methoxyphenol
InChI Key
CHWNEIVBYREQRF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
SMILES
CCC1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.41e+00 g/l
LogS (ALOGPS)
-1.80
LogP (ALOGPS)
2.36
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
29.46
Refractivity
44.14430000000001
Polarizability
16.750740725463277
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.891012437808494
pKa (strongest acidic)
10.30026611860602
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
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"]
External Descriptor Annotations
["an aromatic compound"]
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"]

Spectra from Online Resources

No spectra information available

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

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