4-Ethylguaiacol
precursor
Showing entry for 4-Ethylguaiacol
Identification
- PhytoHub ID
- PHUB000539
- Name
- 4-Ethylguaiacol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 152.193
- Monoisotopic Mass
- 152.083729626
- Chemical Formula
- C9H12O2
- IUPAC Name
- 4-ethyl-2-methoxyphenol
- InChI Key
- CHWNEIVBYREQRF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
- SMILES
CCC1=CC(OC)=C(O)C=C1
- Structure
Structure for 4-Ethylguaiacol
Calculated Properties
- Solubility (ALOGPS)
- 2.41e+00 g/l
- LogS (ALOGPS)
- -1.80
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.46
- Refractivity
- 44.14430000000001
- Polarizability
- 16.750740725463277
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.891012437808494
- pKa (strongest acidic)
- 10.30026611860602
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 62465
- Chemistry Dashboard
- DTXSID0047038
- Phenol-Explorer
- 633
- FooDB (Compounds)
- FDB019887
- PeakForestCompound
- 000418
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
- External Descriptor Annotations
- ["an aromatic compound"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "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 | (29.03857442,1.004907647);(39.02292522,1.108208111);(51.02292522,1.412445033);(64.03074982,1.015716279);(65.03857442,2.348020896);(67.05422362,2.527970464);(93.03348852,1.315063187);(94.04131312,1.169970327);(95.04913772,1.678897588);(107.0491377,2.611263583);(108.0569623,1.362272728);(109.0284026,1.88802459);(109.0647869,3.573364133);(120.0569623,1.824436328);(121.0284026,1.387981891);(121.0647869,2.339569412);(122.0362272,1.926379379);(122.0726115,3.20841612);(123.0440518,4.723724743);(123.0804361,2.430189808);(124.0518764,3.881866508);(124.0882607,2.518450655);(125.059701,1.756403264);(126.0675256,1.212235358);(127.0753502,1.231069032);(136.0518764,5.427828369);(137.059701,17.58954211);(138.0631065,1.612105154);(151.0753502,3.886294032);(152.0831748,18.15233218);(153.0865874,1.875051088) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (51.02292522,0.7610253336);(65.03857442,1.955174671);(67.05422362,1.453876333);(71.03115062,0.8629500625);(73.04679982,9.370296693);(74.04796012,0.8017810216);(75.02606472,0.6870033599);(77.03857442,0.7098664791);(81.06987282,0.8756028132);(89.04171392,0.9880123886);(113.0417139,0.7546758213);(121.0647869,0.6773136422);(123.0804361,1.637401674);(137.059701,1.383162184);(150.0675256,0.749919246);(151.0573631,0.8768953648);(151.0753502,3.036392544);(152.0831748,2.354869432);(153.0909994,1.463083245);(155.0886615,0.7596883182);(165.0730123,0.8950492843);(179.0886615,2.363779248);(180.0964861,0.7339506085);(181.1043107,1.261823928);(195.0835756,1.367636844);(196.0914002,1.183553851);(208.0914002,2.278790272);(209.0992248,10.85365413);(210.1015429,1.921830019);(223.114874,0.9924635962);(224.1226986,2.553169458) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.03857442,0.7525477586);(39.02292522,0.8397360611);(41.03857442,0.7498352583);(64.03074982,0.7401520844);(65.03857442,1.741894266);(67.05422362,1.706064255);(93.03348852,1.010744094);(94.04131312,0.8540129374);(95.04913772,1.227585047);(106.0413131,0.7632207925);(107.0491377,2.075083662);(108.0569623,1.149658803);(109.0284026,1.260613062);(109.0647869,2.764533014);(120.0569623,1.368453801);(121.0647869,1.752039327);(122.0362272,1.44261265);(122.0726115,2.406376826);(123.0440518,3.34602214);(123.0804361,1.819902454);(124.0518764,2.9965384);(124.0882607,1.885998581);(125.059701,1.315322202);(126.0675256,0.9078097916);(127.0753502,0.9219138133);(136.0518764,3.350369844);(137.059701,12.31717256);(138.0631065,1.128885405);(151.0753502,2.910338947);(152.0831748,13.95899683);(153.0865874,1.441899142) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0675397455);(29.03912516,0.1350870163);(33.03403978,0.0469832471);(41.03912516,0.2699140077);(43.05477522,0.3053948017);(51.0234751,0.1649587094);(53.03912516,0.1835654591);(55.01838972,0.0688221975);(55.05477522,0.1712951091);(57.03403978,0.1582556412);(73.0289544,0.0626170956);(77.06025453,0.0781496212);(79.05477522,0.0671961937);(95.04968984,0.1113641508);(97.06533991,0.1812628583);(99.04460446,0.0775106374);(99.08098997,0.2076212223);(103.0759046,0.0505733031);(107.0496898,0.1692889649);(109.0289544,0.0623565308);(109.0653399,0.1484905542);(111.0446045,0.0581871936);(111.08099,0.130063713);(113.0602545,0.0763880556);(121.0653399,1.871289477);(123.08099,1.334958031);(125.0602545,1.460032068);(127.0759046,0.1466050842);(135.08099,0.8834069603);(137.0602545,1.251945226);(153.0915547,89.99887712) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (29.03912516,1.054515348);(41.03912516,0.5462588885);(43.05477522,0.6634268843);(47.04968984,0.5825957801);(51.0234751,0.7595777935);(53.03912516,1.525228491);(55.05477522,0.9325955237);(57.03403978,0.7182627842);(59.04968984,0.4728145763);(65.03912516,1.081894699);(67.05477522,1.078063774);(77.03912516,0.5372834961);(79.05477522,1.137445407);(81.07042529,0.3688731299);(91.05477522,0.4814551479);(93.07042529,1.099472814);(95.04968984,0.8993201333);(97.06533991,0.6502368903);(99.08098997,0.4011566829);(107.0496898,1.047443671);(109.0653399,1.542513185);(111.0446045,0.3608384194);(111.08099,0.5914465126);(113.0602545,0.3820090393);(121.0653399,5.92859198);(123.08099,8.165473366);(125.0602545,1.96604546);(127.0759046,0.6146313977);(135.08099,1.067702979);(137.0602545,3.530012338);(153.0915547,59.81281341) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5847736634);(41.03912516,3.369637152);(43.05477522,2.734616142);(51.0234751,20.67782067);(53.03912516,7.445121481);(55.01838972,0.5152187745);(55.05477522,4.262663164);(57.03403978,0.9239205633);(65.03912516,4.683874798);(67.05477522,1.992695376);(75.0234751,0.7682871569);(77.03912516,8.875868262);(79.05477522,9.001307493);(81.07042529,4.667148643);(89.03912516,1.021450949);(91.05477522,2.181517604);(93.07042529,1.767831274);(95.04968984,0.528005044);(97.06533991,0.5032670622);(99.08098997,0.3860808197);(103.0547752,1.537352202);(105.0704253,1.598017654);(107.0496898,3.658994392);(109.0289544,0.7616243974);(119.0496898,2.45875853);(121.0653399,2.311259839);(123.08099,1.732700189);(125.0602545,0.4314037159);(135.08099,1.689988236);(137.0602545,5.663658302);(153.0915547,1.265136454) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0662534851);(29.00273965,0.0284891377);(31.01838972,0.2941277353);(41.00273965,0.0792052986);(43.01838972,0.0183228186);(53.00273965,0.0172350329);(55.01838972,0.2888731027);(57.03403978,0.143593738);(59.04968984,0.0394265232);(65.03912516,0.0346520884);(71.01330434,0.0455491655);(77.03912516,0.0208807492);(79.05477522,0.0737418504);(93.03403978,0.0229538255);(95.04968984,0.1640955853);(97.0289544,0.1999530778);(97.06533991,0.0442989882);(99.04460446,0.0654060714);(103.0547752,0.0136229188);(105.0340398,0.019806406);(107.0133043,0.0290291146);(107.0496898,0.0374216036);(109.0653399,0.1442611989);(111.0446045,0.0228163093);(119.0496898,0.453824909);(121.0653399,0.5018348977);(123.0446045,0.3339165539);(125.0602545,0.1863620215);(133.0653399,0.3866424283);(135.0446045,1.298800962);(151.0759046,94.9246024) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1758600669);(31.01838972,0.3521565401);(41.00273965,0.1806044175);(41.03912516,0.2621892482);(53.00273965,0.1213777948);(53.03912516,0.1470621804);(55.01838972,0.5706946127);(63.0234751,0.290594561);(65.03912516,0.3081223085);(75.0234751,0.3027914984);(77.03912516,1.503903662);(79.05477522,1.090157441);(91.01838972,0.2079515206);(93.03403978,1.134793017);(95.04968984,1.000849448);(97.0289544,0.1326674381);(103.0547752,0.2105881553);(105.0340398,1.004980146);(107.0133043,0.4781313528);(107.0496898,1.004845457);(109.0289544,0.1878460347);(109.0653399,1.738437462);(111.0446045,0.1479713767);(117.0340398,0.1123846013);(119.0496898,2.791946566);(121.0653399,2.881414665);(123.0446045,1.257790635);(125.0602545,0.4866152602);(133.0653399,0.7966762923);(135.0446045,13.66230565);(151.0759046,65.45629059) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (31.01838972,0.7636451138);(41.00273965,4.183951772);(51.0234751,1.437179051);(53.00273965,1.120819776);(53.03912516,2.921698981);(55.01838972,4.88560282);(57.03403978,0.8574932435);(63.0234751,1.58823308);(65.03912516,1.969263189);(75.0234751,2.568107038);(77.03912516,4.440139556);(79.01838972,1.241568175);(79.05477522,7.076816155);(89.03912516,1.105836566);(91.01838972,1.922430026);(91.05477522,1.827909997);(93.03403978,4.990070609);(95.04968984,2.014893229);(103.0183897,0.9414289061);(103.0547752,1.995163613);(105.0340398,9.053789132);(107.0133043,2.971102449);(107.0496898,1.571239552);(109.0289544,1.41438001);(109.0653399,1.585274163);(117.0340398,3.915937457);(119.0496898,3.575212542);(121.0653399,5.756451074);(133.0653399,0.9115924624);(135.0446045,17.10505649);(151.0759046,2.287713777) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05423,5.26);(79.05423,5.26);(121.06479,61.5);(121.06479,61.5);(121.06479,61.5);(121.06479,61.5);(121.06479,61.5);(125.05971,5.28);(125.05971,5.28);(125.05971,5.28);(125.05971,5.28);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (77.03858,10.87);(77.03858,10.87);(79.05423,31.92);(79.05423,31.92);(81.06988,47.43);(81.06988,47.43);(93.06988,29.31);(95.04914,13.86);(95.04914,13.86);(95.04914,13.86);(95.04914,13.86);(95.04914,13.86);(109.06479,10.86);(109.06479,10.86);(109.06479,10.86);(109.06479,10.86);(109.06479,10.86);(121.06479,30.27);(121.06479,30.27);(121.06479,30.27);(121.06479,30.27);(121.06479,30.27);(123.04406,21.51);(123.04406,21.51);(123.04406,21.51);(123.04406,21.51);(123.04406,21.51);(123.04406,21.51);(125.05971,12.15);(125.05971,12.15);(125.05971,12.15);(125.05971,12.15);(125.09609,28.88);(125.09609,28.88);(125.09609,28.88);(125.09609,28.88);(127.07536,10.8);(127.07536,10.8);(127.07536,10.8);(127.07536,10.8);(127.07536,10.8);(135.08044,19.37);(135.08044,19.37);(135.08044,19.37);(135.08044,19.37);(135.08044,19.37);(135.08044,19.37);(135.08044,19.37);(151.07536,15.54);(151.07536,15.54);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0);(153.09101,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,72.98);(41.03858,10.44);(49.00728,12.11);(51.02293,34.18);(53.03858,34.99);(55.05423,19.18);(65.03858,39.2);(65.03858,39.2);(67.05423,44.22);(67.05423,44.22);(75.02293,8.87);(75.02293,8.87);(77.03858,29.69);(77.03858,29.69);(79.05423,100.0);(79.05423,100.0);(81.03349,12.52);(81.03349,12.52);(81.03349,12.52);(81.03349,12.52);(81.06988,32.83);(81.06988,32.83);(91.05423,14.2);(91.05423,14.2);(109.06479,14.56);(109.06479,14.56);(109.06479,14.56);(109.06479,14.56);(109.06479,14.56);(119.04914,13.19);(119.04914,13.19);(119.04914,13.19);(119.04914,13.19);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(137.05971,9.79);(151.07536,13.02);(151.07536,13.02) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (77.03967,5.49);(77.03967,5.49);(79.05532,6.75);(79.05532,6.75);(91.01894,5.47);(91.01894,5.47);(107.01385,10.04);(107.01385,10.04);(107.05024,9.06);(107.05024,9.06);(107.05024,9.06);(107.05024,9.06);(107.05024,9.06);(119.05024,17.84);(119.05024,17.84);(119.05024,17.84);(119.05024,17.84);(119.05024,17.84);(133.06589,16.93);(133.06589,16.93);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(135.04515,73.52);(149.0608,17.37);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0);(151.07645,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(51.02402,38.25);(55.01894,89.99);(55.01894,89.99);(63.02402,22.72);(65.03967,53.62);(65.03967,53.62);(77.03967,19.44);(77.03967,19.44);(79.05532,91.62);(79.05532,91.62);(91.01894,13.55);(91.01894,13.55);(93.03459,57.13);(93.03459,57.13);(93.03459,57.13);(93.03459,57.13);(95.05024,15.73);(95.05024,15.73);(103.01894,12.15);(103.01894,12.15);(105.03459,16.93);(105.03459,16.93);(105.03459,16.93);(105.03459,16.93);(107.01385,25.73);(107.01385,25.73);(107.05024,38.21);(107.05024,38.21);(107.05024,38.21);(107.05024,38.21);(107.05024,38.21);(117.03459,12.85);(117.03459,12.85);(117.03459,12.85);(121.06589,19.45);(121.06589,19.45);(121.06589,19.45);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(135.04515,51.15);(149.0608,18.05) |
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