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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-1900000000-309cbcd4c3b5c618be962016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-7970000000-0c5781b2a64e9da81fc12017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-2a9371bb243c77e192e62016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-85d8006a41fe7e064e952016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9200000000-22e200002e86f96c11872016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0f4955d3a66c1c69cc272016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-acb830966ea966b2ef302016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0553-7900000000-03acff5e7f7c4a1400a32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0900000000-5da9cfbe875826c8990f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-4900000000-a3c7ad0be273d13bb0262021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvr-9000000000-81e6db59083c8f5d738f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3cd265ceef2fb5f5db202021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0900000000-037544de7548b6280b042021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9300000000-ef78296cecf47c0a16432021-09-23View Spectrum

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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