p-Methoxycinnamaldehyde
precursor
Showing entry for p-Methoxycinnamaldehyde
Identification
- PhytoHub ID
- PHUB001704
- Name
- p-Methoxycinnamaldehyde
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 162.188
- Monoisotopic Mass
- 162.068079562
- Chemical Formula
- C10H10O2
- IUPAC Name
- (2E)-3-(4-methoxyphenyl)prop-2-enal
- InChI Key
- AXCXHFKZHDEKTP-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
- SMILES
COC1=CC=C(\C=C\C=O)C=C1
- Structure
Structure for p-Methoxycinnamaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 2.78e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 2.06
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 26.3
- Refractivity
- 48.597699999999996
- Polarizability
- 17.550440394104047
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.214982657476348
- 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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamaldehydes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Cinnamaldehydes
- Alternative Parent Names
- ["Aldehydes", "Alkyl aryl ethers", "Anisoles", "Enals", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["cinnamaldehydes"]
- Substituent Names
- ["Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Cinnamaldehyde", "Enal", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (53.00219012,1.003168177);(54.01001472,0.850582966);(65.03857442,0.7919377835);(78.01001472,0.9284684202);(91.01783932,0.9641667134);(92.02566392,1.434115132);(93.03348852,2.083372107);(94.04131312,0.9408654202);(95.04913772,1.419619403);(105.0334885,0.9858687887);(106.0413131,1.189250548);(107.0491377,0.9001222634);(108.0569623,1.189568656);(116.0256639,0.8836678);(117.0334885,2.052469397);(118.0413131,1.584112508);(119.0491377,4.220103043);(120.0569623,2.750051717);(121.0647869,2.071611435);(130.0413131,1.950267496);(131.0491377,2.96497987);(132.0569623,5.063621463);(133.0647869,4.149735336);(134.0726115,3.092177368);(144.0569623,1.114851843);(145.0647869,1.615397207);(146.0362272,2.748083764);(147.0440518,4.448777754);(161.059701,1.808422902);(162.0675256,9.08037203);(163.0709251,1.036880405) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (53.00219012,1.003168177);(54.01001472,0.850582966);(65.03857442,0.7919377835);(78.01001472,0.9284684202);(91.01783932,0.9641667134);(92.02566392,1.434115132);(93.03348852,2.083372107);(94.04131312,0.9408654202);(95.04913772,1.419619403);(105.0334885,0.9858687887);(106.0413131,1.189250548);(107.0491377,0.9001222634);(108.0569623,1.189568656);(116.0256639,0.8836678);(117.0334885,2.052469397);(118.0413131,1.584112508);(119.0491377,4.220103043);(120.0569623,2.750051717);(121.0647869,2.071611435);(130.0413131,1.950267496);(131.0491377,2.96497987);(132.0569623,5.063621463);(133.0647869,4.149735336);(134.0726115,3.092177368);(144.0569623,1.114851843);(145.0647869,1.615397207);(146.0362272,2.748083764);(147.0440518,4.448777754);(161.059701,1.808422902);(162.0675256,9.08037203);(163.0709251,1.036880405) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (53.00219012,1.003168177);(54.01001472,0.850582966);(65.03857442,0.7919377835);(78.01001472,0.9284684202);(91.01783932,0.9641667134);(92.02566392,1.434115132);(93.03348852,2.083372107);(94.04131312,0.9408654202);(95.04913772,1.419619403);(105.0334885,0.9858687887);(106.0413131,1.189250548);(107.0491377,0.9001222634);(108.0569623,1.189568656);(116.0256639,0.8836678);(117.0334885,2.052469397);(118.0413131,1.584112508);(119.0491377,4.220103043);(120.0569623,2.750051717);(121.0647869,2.071611435);(130.0413131,1.950267496);(131.0491377,2.96497987);(132.0569623,5.063621463);(133.0647869,4.149735336);(134.0726115,3.092177368);(144.0569623,1.114851843);(145.0647869,1.615397207);(146.0362272,2.748083764);(147.0440518,4.448777754);(161.059701,1.808422902);(162.0675256,9.08037203);(163.0709251,1.036880405) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0351481702);(51.0234751,0.0281115764);(55.01838972,2.269424488);(57.03403978,0.0927805642);(67.01838972,0.0946051923);(69.03403978,0.1155727229);(71.04968984,0.2746522017);(73.06533991,0.0610253609);(75.0234751,0.0071598534);(79.01838972,0.1460907573);(79.05477522,0.0072442378);(81.03403978,0.0964291675);(83.04968984,0.0648278534);(91.01838972,0.0247456644);(93.03403978,0.0571674441);(95.04968984,0.0924268456);(97.06533991,0.1246898629);(103.0547752,0.0769849575);(105.0340398,0.1386083674);(107.0496898,0.1152635446);(109.0653399,0.8938925501);(115.0183897,0.007508824);(117.0340398,0.0856144221);(119.0496898,0.0119910526);(131.0496898,4.47681792);(133.0289544,0.1335602553);(133.0653399,7.93891234);(135.0446045,0.243809969);(137.0602545,0.202153626);(147.0446045,0.4999169656);(163.0759046,81.58286324) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.1923763321);(51.0234751,0.2034220644);(55.01838972,10.60051459);(57.03403978,0.0923127477);(67.01838972,0.3508934816);(69.03403978,0.4441686098);(71.04968984,0.1759068836);(73.06533991,0.3377379111);(75.0234751,0.0702243752);(77.03912516,0.0666876549);(79.01838972,0.7385395871);(81.03403978,0.4184466039);(83.04968984,0.1534648816);(91.01838972,0.2513734875);(93.03403978,0.3023400773);(95.04968984,0.3259701962);(97.06533991,0.4765646482);(103.0183897,0.064275701);(103.0547752,0.2879741004);(105.0340398,1.764844968);(107.0496898,0.8473815767);(109.0653399,2.2124248);(115.0183897,0.1678213222);(117.0340398,0.2236621771);(131.0496898,8.319116329);(133.0289544,0.3992045918);(133.0653399,7.959668757);(135.0446045,1.132794999);(137.0602545,0.5026422442);(147.0446045,1.261243805);(163.0759046,59.65600049) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,6.648674023);(53.03912516,0.7529325545);(55.01838972,15.00552353);(65.03912516,0.7718200329);(67.01838972,1.107387868);(69.03403978,0.4190632546);(75.0234751,0.2798922766);(77.03912516,4.847448149);(79.01838972,4.827576658);(79.05477522,0.9195662312);(81.03403978,2.135140403);(83.04968984,0.2962456153);(91.01838972,2.167459231);(93.03403978,0.3143697377);(95.04968984,0.2970827467);(97.06533991,0.196352267);(103.0183897,0.7656357813);(103.0547752,10.30110567);(105.0340398,5.667563319);(107.0496898,3.381590084);(109.0653399,1.87119487);(115.0183897,1.726025817);(117.0340398,5.188641154);(121.0289544,0.2434342323);(131.0496898,10.03870573);(133.0289544,0.5160235907);(133.0653399,13.40930726);(135.0446045,0.2351863368);(137.0602545,0.2987556479);(147.0446045,4.305774403);(163.0759046,1.064521522) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0652784105);(25.00782503,0.000803682);(29.00273965,1.744235633);(31.01838972,0.1773866994);(41.00273965,0.0019854369);(53.00273965,0.0254040447);(55.01838972,0.26531639);(57.03403978,0.0866654301);(67.01838972,0.0214404999);(69.03403978,0.0143769798);(71.04968984,0.0043111927);(77.00273965,0.0067125778);(77.03912516,0.0040748455);(79.01838972,0.027493498);(81.03403978,0.0476586379);(89.00273965,0.0047038987);(91.01838972,0.0053505295);(95.04968984,0.0212954299);(101.0391252,0.0253402446);(103.0183897,0.0097403051);(105.0340398,0.0184820025);(107.0496898,0.1624390669);(115.0183897,0.0197138625);(117.0340398,0.003004176);(129.0340398,1.215034587);(131.0133043,0.017834745);(131.0496898,1.624842411);(133.0289544,0.0461387851);(135.0446045,0.2156832077);(145.0289544,1.032012861);(161.0602545,93.08523993) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1816315519);(29.00273965,1.016225656);(31.01838972,0.3200666543);(53.00273965,0.1242786182);(55.01838972,0.1194473468);(57.03403978,0.0340439074);(67.01838972,0.1484771418);(69.03403978,0.030561696);(75.0234751,0.0192839527);(77.00273965,0.0362246432);(77.03912516,0.0442705381);(79.01838972,0.1399640942);(81.03403978,0.0673439709);(89.00273965,0.098118406);(91.01838972,0.0673861618);(95.04968984,0.1385251579);(101.0391252,1.046761253);(103.0183897,0.5276899584);(105.0340398,0.399431687);(107.0496898,0.4136166714);(113.0027397,0.0178542165);(115.0183897,0.462492489);(117.0340398,0.0212113365);(119.0133043,0.0197583491);(129.0340398,3.024718248);(131.0133043,0.1748597262);(131.0496898,8.254171858);(133.0289544,0.586719232);(135.0446045,0.7028844526);(145.0289544,13.12973857);(161.0602545,68.63224245) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,2.564722013);(31.01838972,0.3226153562);(41.00273965,1.302932317);(51.0234751,0.4549661057);(53.00273965,1.651024486);(55.01838972,4.459312751);(57.03403978,0.3626268688);(67.01838972,0.596817831);(75.0234751,1.106723881);(77.00273965,0.5043900209);(77.03912516,1.554055266);(79.01838972,1.420339499);(89.00273965,1.86344229);(91.01838972,0.7432588356);(101.0027397,0.4508239487);(101.0391252,4.76481645);(103.0183897,4.352628872);(105.0340398,4.479004845);(107.0496898,1.870729692);(113.0027397,1.303316192);(115.0183897,8.414284377);(116.9976543,0.6671650269);(117.0340398,0.3637859637);(119.0133043,0.6478444875);(129.0340398,4.316854634);(131.0133043,1.765392553);(131.0496898,10.3026519);(133.0289544,1.148087743);(135.0446045,1.492167116);(145.0289544,31.33784272);(161.0602545,3.415375951) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.06479,86.12);(121.06479,86.12);(121.06479,86.12);(145.06479,18.15);(145.06479,18.15);(145.06479,18.15);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.01784,17.27);(65.03858,13.27);(65.03858,13.27);(77.03858,17.68);(77.03858,17.68);(91.05423,9.49);(91.05423,9.49);(91.05423,9.49);(93.06988,12.83);(95.04914,16.82);(95.04914,16.82);(95.04914,16.82);(109.06479,8.8);(109.06479,8.8);(109.06479,8.8);(117.06988,14.52);(119.04914,13.23);(119.04914,13.23);(119.04914,13.23);(119.04914,13.23);(119.04914,13.23);(119.04914,13.23);(121.06479,98.76);(121.06479,98.76);(121.06479,98.76);(133.06479,21.79);(133.06479,21.79);(133.06479,21.79);(133.06479,21.79);(133.06479,21.79);(135.08044,31.95);(135.08044,31.95);(135.08044,31.95);(135.08044,31.95);(135.08044,31.95);(145.06479,91.0);(145.06479,91.0);(145.06479,91.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (65.03858,24.23);(65.03858,24.23);(75.02293,24.09);(75.02293,24.09);(77.03858,100.0);(77.03858,100.0);(79.05423,23.53);(79.05423,23.53);(89.03858,39.8);(89.03858,39.8);(91.05423,47.3);(91.05423,47.3);(91.05423,47.3);(99.02293,25.55);(101.03858,17.16);(101.03858,17.16);(103.05423,15.45);(105.03349,7.65);(105.03349,7.65);(105.03349,7.65);(115.05423,12.74);(117.03349,9.61);(117.03349,9.61);(117.03349,9.61);(117.06988,10.93);(119.04914,10.23);(119.04914,10.23);(119.04914,10.23);(119.04914,10.23);(119.04914,10.23);(119.04914,10.23);(129.03349,8.6);(129.03349,8.6);(129.03349,8.6);(129.03349,8.6);(131.04914,8.59);(131.04914,8.59);(131.04914,8.59);(131.04914,8.59);(131.04914,8.59);(131.04914,8.59);(131.04914,8.59);(133.06479,9.32);(133.06479,9.32);(133.06479,9.32);(133.06479,9.32);(133.06479,9.32);(145.06479,16.72);(145.06479,16.72);(145.06479,16.72) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (133.06589,30.06);(133.06589,30.06);(133.06589,30.06);(133.06589,30.06);(133.06589,30.06);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,44.71);(101.03967,52.76);(117.03459,100.0);(117.03459,100.0);(133.06589,67.0);(133.06589,67.0);(133.06589,67.0);(133.06589,67.0);(133.06589,67.0);(161.0608,45.4);(161.0608,45.4);(161.0608,45.4);(161.0608,45.4) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,2.51);(63.02402,4.05);(89.00329,8.27);(89.03967,2.32);(89.03967,2.32);(91.01894,3.22);(117.03459,100.0);(117.03459,100.0);(143.01385,3.0) |
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