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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.257059086);(39.02292522,2.877513156);(40.03074982,1.074281251);(41.00219012,1.454521993);(41.03857442,1.515801514);(43.01783932,6.18201632);(57.03348852,1.608063874);(79.01783932,2.426718589);(80.02566392,2.023756996);(81.03348852,3.157157431);(82.04131312,1.613274926);(83.04913772,2.429606868);(92.02566392,1.268948745);(93.03348852,1.175233786);(105.0334885,3.043830741);(106.0413131,3.627445802);(107.0491377,13.27985823);(108.0569623,4.975704302);(109.0647869,1.613045339);(118.0413131,2.73111219);(119.0491377,1.962523875);(120.0569623,2.646387872);(121.0647869,1.613231745);(122.0726115,1.200080723);(132.0569623,1.171612267);(133.0647869,2.07872679);(134.0362272,4.999336051);(135.0440518,13.3547054);(136.0474479,1.219969671);(149.059701,1.919075803);(150.0675256,8.499398657) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0006526476);(43.01838972,0.2126038136);(51.0234751,0.1123126276);(53.03912516,0.0348398838);(57.03403978,0.0966433483);(59.04968984,0.0583368487);(69.03403978,0.1739442376);(71.04968984,0.0462130405);(75.0234751,0.0347790227);(77.03912516,0.0246560873);(79.01838972,0.0006322065);(79.05477522,0.0252908604);(81.03403978,0.6727416139);(83.04968984,0.2460440811);(93.03403978,0.1049296707);(95.04968984,0.1936337127);(103.0547752,0.223383506);(107.0496898,0.0238251444);(109.0653399,2.444976154);(121.0653399,1.146736495);(125.0602545,0.2542094998);(133.0653399,12.28774475);(151.0759046,81.58087075) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0088664383);(43.01838972,0.8838034487);(51.0234751,0.4122327789);(53.03912516,0.2917584201);(57.03403978,0.1863093799);(59.04968984,0.0464701947);(69.03403978,0.5173744566);(71.04968984,0.3539579106);(75.0234751,0.1832860193);(77.03912516,0.2788297655);(79.01838972,0.0017797559);(79.05477522,0.1465792568);(81.03403978,0.6024399752);(83.04968984,0.3680880565);(93.03403978,0.3839454071);(95.04968984,1.138730536);(103.0547752,0.6562474);(107.0496898,0.1683314268);(109.0653399,7.659640304);(121.0653399,1.127822256);(125.0602545,0.6796420485);(133.0653399,17.32937799);(151.0759046,66.57448678) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.2704684123);(43.01838972,4.185340764);(51.0234751,12.48075297);(53.03912516,4.557421799);(57.03403978,0.6189288856);(59.04968984,0.2933911318);(69.03403978,1.603598394);(71.04968984,0.4170655378);(75.0234751,3.4562318);(77.03912516,8.336528732);(79.01838972,0.2283043268);(79.05477522,1.425539417);(81.03403978,3.556340745);(83.04968984,3.019821092);(93.03403978,1.569979225);(95.04968984,4.74213567);(103.0547752,20.08966865);(107.0496898,2.184155758);(109.0653399,2.591408706);(121.0653399,4.43957765);(125.0602545,1.045804382);(133.0653399,15.71831548);(151.0759046,3.169220467) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.000005942);(25.00782503,0.001976103);(29.00273965,0.0174028309);(41.00273965,0.2442765914);(43.01838972,0.0000097959);(49.00782503,0.0025728901);(51.0234751,0.0018757727);(55.01838972,0.2682030446);(57.03403978,0.0269859472);(65.00273965,0.0000461071);(67.01838972,0.0073640925);(69.03403978,0.003527074);(73.00782503,0.0000267375);(75.0234751,0.0003236803);(77.00273965,0.0000514327);(77.03912516,0.0826382565);(79.01838972,0.0297943702);(81.03403978,0.0671399197);(91.01838972,0.0023455185);(93.03403978,0.0255708918);(101.0391252,0.0151502996);(105.0340398,0.0021164417);(107.0496898,3.610597734);(119.0496898,1.031523772);(123.0446045,0.2773765438);(131.0496898,3.070383988);(149.0602545,91.21071422) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0013240773);(25.00782503,0.0096327435);(29.00273965,0.0573548841);(41.00273965,1.341655944);(43.01838972,0.0026880743);(49.00782503,0.0836842248);(51.0234751,0.1632461746);(55.01838972,0.1721093246);(57.03403978,0.213161223);(65.00273965,0.0047246408);(67.01838972,0.1246002797);(69.03403978,0.0511557812);(73.00782503,0.0146364939);(75.0234751,0.031645229);(77.00273965,0.0090336435);(77.03912516,1.483549248);(79.01838972,0.2230977114);(81.03403978,0.6671018958);(91.01838972,1.305175105);(93.03403978,1.003124906);(101.0391252,0.0764673606);(105.0340398,0.0121445444);(107.0496898,13.8481118);(119.0496898,3.339596008);(123.0446045,0.8328891312);(131.0496898,2.83395593);(149.0602545,72.09413362) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.1547873809);(25.00782503,0.4844862719);(29.00273965,0.1385784782);(41.00273965,7.154248922);(43.01838972,0.3977778866);(49.00782503,4.380095023);(51.0234751,4.450019079);(55.01838972,6.512038042);(57.03403978,0.6648537883);(65.00273965,0.3708585943);(67.01838972,5.170592935);(69.03403978,0.40496758);(73.00782503,0.6819564216);(75.0234751,3.267885733);(77.00273965,2.674867766);(77.03912516,9.639270414);(79.01838972,1.682732679);(81.03403978,3.544622415);(91.01838972,3.523834288);(93.03403978,11.3008872);(101.0391252,0.9608898654);(105.0340398,0.3667531186);(107.0496898,10.73758336);(119.0496898,9.830867577);(123.0446045,2.488487222);(131.0496898,3.038425102);(149.0602545,5.977632862) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784,100.0);(109.06479,24.42);(109.06479,24.42);(109.06479,24.42);(109.06479,24.42);(151.07536,19.91);(151.07536,19.91);(151.07536,19.91);(151.07536,19.91);(151.07536,19.91);(151.07536,19.91);(151.07536,19.91) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,100.0);(79.05423,3.86);(79.05423,3.86);(79.05423,3.86);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(107.04914,4.35);(109.06479,4.45);(109.06479,4.45);(109.06479,4.45);(109.06479,4.45);(133.06479,4.42);(133.06479,4.42);(133.06479,4.42);(133.06479,4.42);(133.06479,4.42);(133.06479,4.42);(133.06479,4.42) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,8.69);(41.00219,8.65);(43.01784,100.0);(51.02293,29.31);(53.03858,12.6);(63.02293,8.83);(75.02293,10.59);(75.02293,10.59);(77.03858,33.64);(77.03858,33.64);(79.05423,24.63);(79.05423,24.63);(79.05423,24.63);(93.03349,14.32);(93.03349,14.32);(93.03349,14.32);(101.03858,18.68);(103.05423,6.67);(105.06988,14.46);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(107.04914,19.35);(149.05971,10.9);(149.05971,10.9);(149.05971,10.9) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (149.0608,100.0);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (67.01894,12.24);(77.03967,18.36);(77.03967,18.36);(77.03967,18.36);(107.05024,96.01);(107.05024,96.01);(107.05024,96.01);(107.05024,96.01);(119.05024,9.91);(119.05024,9.91);(119.05024,9.91);(119.05024,9.91);(131.05024,36.84);(131.05024,36.84);(131.05024,36.84);(131.05024,36.84);(131.05024,36.84);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0);(149.0608,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,24.26);(49.00837,7.34);(51.02402,37.14);(55.01894,70.62);(67.01894,8.72);(73.00837,8.23);(77.03967,35.4);(77.03967,35.4);(77.03967,35.4);(103.05532,8.77);(119.05024,19.95);(119.05024,19.95);(119.05024,19.95);(119.05024,19.95) |
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