3-Methoxyacetophenone
precursor
Showing entry for 3-Methoxyacetophenone
Identification
- PhytoHub ID
- PHUB000532
- Name
- 3-Methoxyacetophenone
- Systematic Name
- Not Available
- Synonyms
- 1-(3-methoxyphenyl)-ethanone
- 3-Acetylanisole
- CAS Number
- Not Available
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 1-(3-methoxyphenyl)ethan-1-one
- InChI Key
- BAYUSCHCCGXLAY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
- SMILES
COC1=CC(=CC=C1)C(C)=O
- Structure
Structure for 3-Methoxyacetophenone
Calculated Properties
- Solubility (ALOGPS)
- 1.05e+00 g/l
- LogS (ALOGPS)
- -2.15
- LogP (ALOGPS)
- 1.77
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 26.3
- Refractivity
- 42.924
- Polarizability
- 15.991935830906776
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.83049813947291
- pKa (strongest acidic)
- 15.95493464865582
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 11460
- Chemistry Dashboard
- DTXSID10207321
- Phenol-Explorer
- 729
- FooDB (Compounds)
- FDB000359
- PeakForestCompound
- 000412
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Alkyl-phenylketones
- Alternative Parent Names
- ["Acetophenones", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetophenone", "Alkyl aryl ether", "Alkyl-phenylketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP008192 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011771 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011804 | MassBank | EI-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