precursor

Showing entry for Acetyl eugenol

Identification

PhytoHub ID
PHUB000565
Name
Acetyl eugenol
Systematic Name
Not Available
Synonyms
  • 4-Allyl-2-methoxyphenol acetate
  • Eugenol acetate
CAS Number
Not Available
Average Mass
206.241
Monoisotopic Mass
206.094294311
Chemical Formula
C12H14O3
IUPAC Name
2-methoxy-4-(prop-2-en-1-yl)phenyl acetate
InChI Key
SCCDQYPEOIRVGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
SMILES
COC1=C(OC(C)=O)C=CC(CC=C)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
3.00
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
35.53
Refractivity
57.94090000000001
Polarizability
21.873972994374412
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.901685759396831
pKa (strongest acidic)
Not Available
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
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol esters
Super-class
Benzenoids
Sub-class
Not Available
Direct Parent Name
Phenol esters
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["benzoate ester", "phenols"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ester", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000745MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005630MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009446MassBankEI-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

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