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
Similar Structures

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

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 IDSourceDescriptionView
JP008192MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011771MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011804MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-3900000000-24ff6fe62c36cd821ee32017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-108c95d86499a1138a092016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-50e0f845ab8ac0e9d8e32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9800000000-babc11cd3fa64dcf25342016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-6762bf71c9a060ceb2e82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-06d472990bde80c607b22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05oy-9400000000-96fa075fb48e5ad1c2ae2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-128b2bcb9ac4b07ff7ad2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-5c043c743a8b0d9072fd2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-9200000000-8f7701669eb00b43c3e92021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e0b12c10ffeec106d7592021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-1900000000-d0ba74f7cf481033118a2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-0923e71380fc1851b61d2021-10-21View 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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