Acetyl eugenol
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
Structure for Acetyl eugenol
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 ID | Source | Description | View |
|---|---|---|---|
| JP000745 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005630 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP009446 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
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