4-Ethylcatechol
precursor
Showing entry for 4-Ethylcatechol
Identification
- PhytoHub ID
- PHUB000538
- Name
- 4-Ethylcatechol
- Systematic Name
- Not Available
- Synonyms
- 4-Ethyl-1,2-benzenediol
- 4-Ethyl-1,2-dihydroxybenzene
- 4-Ethylpyrocatechin
- 4-Ethylpyrocatechol
- CAS Number
- Not Available
- Average Mass
- 138.166
- Monoisotopic Mass
- 138.068079562
- Chemical Formula
- C8H10O2
- IUPAC Name
- 4-ethylbenzene-1,2-diol
- InChI Key
- HFLGBNBLMBSXEM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
- SMILES
CCC1=CC(O)=C(O)C=C1
- Structure
Structure for 4-Ethylcatechol
Calculated Properties
- Solubility (ALOGPS)
- 1.15e+01 g/l
- LogS (ALOGPS)
- -1.08
- LogP (ALOGPS)
- 1.74
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 39.662
- Polarizability
- 14.742404079856897
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.247834647828773
- pKa (strongest acidic)
- 9.523667549735649
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 70761
- Chemistry Dashboard
- DTXSID50150029
- Phenol-Explorer
- 705
- FooDB (Compounds)
- FDB019886
- PeakForestCompound
- 000417
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Polyphenol metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Catechols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen 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 | (29.03857442,1.109672555);(39.02292522,1.135597413);(51.02292522,1.09838642);(53.03857442,1.094947959);(65.03857442,3.253977082);(66.04639902,1.018720855);(67.05422362,3.096199921);(79.01783932,1.090095825);(81.03348852,1.682545127);(93.03348852,2.025053835);(94.04131312,1.453606905);(95.04913772,2.768283335);(106.0413131,1.122903473);(107.0491377,1.672598383);(108.020578,2.340850942);(108.0569623,2.222649088);(109.0284026,5.675755482);(109.0647869,2.106643736);(110.0362272,4.993595254);(110.0726115,1.999436189);(111.0440518,2.111427606);(112.0518764,1.706363081);(113.059701,1.489930345);(120.0569623,2.504617432);(121.0647869,1.728451195);(122.0362272,3.703020745);(123.0440518,14.88107428);(124.0474536,1.192827943);(137.059701,4.336637463);(138.0675256,21.4179345);(139.0709358,1.96619563) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.279965173);(65.03857442,1.00738168);(67.05422362,0.8181817433);(73.01041552,1.388636208);(73.04679982,9.949069683);(74.04796012,0.851304448);(75.02606472,2.109462285);(81.06987282,1.799183315);(141.0730123,1.021506781);(151.0573631,1.590706634);(165.0730123,2.159558504);(169.1043107,1.322051623);(179.0886615,1.820179495);(180.0964861,1.274180655);(181.1043107,3.786363341);(192.0964861,0.8812257304);(193.1043107,0.9087703809);(195.0835756,4.944885381);(196.0858164,0.8187424495);(208.0914002,1.018695574);(209.0992248,4.124625075);(210.1070494,2.270938385);(211.114874,1.987416359);(239.091801,0.9187469129);(253.1074502,0.9870278744);(254.1152748,0.8929472296);(266.1152748,1.633412901);(267.1230994,11.44012946);(268.1249694,2.871355907);(269.1222914,1.137427103);(282.1465732,1.40325594) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.03857442,0.8099735726);(39.02292522,0.8357175088);(41.03857442,0.7254758456);(64.03074982,0.7405048959);(65.03857442,2.312311454);(67.05422362,2.312643788);(81.03348852,1.359394575);(92.02566392,0.7141977795);(93.03348852,1.496641287);(94.04131312,1.044672842);(95.01275342,0.7525233866);(95.04913772,2.015722253);(106.0413131,0.8196311003);(107.0491377,1.220865093);(108.020578,1.708636833);(108.0569623,1.622358788);(109.0284026,4.02605027);(109.0647869,1.537684017);(110.0362272,3.644931262);(110.0726115,1.459430951);(111.0440518,1.541175865);(112.0518764,1.245510663);(113.059701,1.087531812);(120.0569623,1.828998198);(121.0647869,1.261633247);(122.0362272,2.703656339);(123.0440518,11.04966815);(124.0474536,0.8857124617);(137.059701,3.165403814);(138.0675256,15.81272067);(139.0709358,1.451629347) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.03857442,0.8099735726);(39.02292522,0.8357175088);(41.03857442,0.7254758456);(64.03074982,0.7405048959);(65.03857442,2.312311454);(67.05422362,2.312643788);(81.03348852,1.359394575);(92.02566392,0.7141977795);(93.03348852,1.496641287);(94.04131312,1.044672842);(95.01275342,0.7525233866);(95.04913772,2.015722253);(106.0413131,0.8196311003);(107.0491377,1.220865093);(108.020578,1.708636833);(108.0569623,1.622358788);(109.0284026,4.02605027);(109.0647869,1.537684017);(110.0362272,3.644931262);(110.0726115,1.459430951);(111.0440518,1.541175865);(112.0518764,1.245510663);(113.059701,1.087531812);(120.0569623,1.828998198);(121.0647869,1.261633247);(122.0362272,2.703656339);(123.0440518,11.04966815);(124.0474536,0.8857124617);(137.059701,3.165403814);(138.0675256,15.81272067);(139.0709358,1.451629347) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0680199752);(29.03912516,0.1360099323);(41.03912516,0.271444643);(43.01838972,0.0303652139);(43.05477522,0.3073825569);(51.0234751,0.1989084845);(53.03912516,0.1749703945);(55.01838972,0.0697579357);(55.05477522,0.1699069185);(57.03403978,0.0989608889);(57.07042529,0.0285924723);(67.05477522,0.0391191778);(77.03912516,0.0643572825);(79.05477522,0.1516985435);(81.03403978,0.045940831);(81.07042529,0.0580552268);(83.04968984,0.0672514319);(85.06533991,0.0989608889);(93.03403978,0.1255190749);(95.04968984,0.1729643109);(97.0289544,0.056945176);(97.06533991,0.1341207149);(99.04460446,0.0735715038);(107.0496898,0.4912558041);(109.0289544,1.008081496);(109.0653399,0.7339824123);(111.0446045,1.519654549);(113.0602545,0.1487001625);(121.0653399,1.793311613);(123.0446045,0.8050972116);(139.0759046,90.85709317) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (29.03912516,1.036585165);(41.03912516,0.5432647065);(43.01838972,0.2947838639);(43.05477522,0.648529787);(51.0234751,1.714996756);(53.03912516,2.485291297);(55.01838972,0.3682951273);(55.05477522,2.695370214);(57.07042529,1.210287291);(65.03912516,0.9620363171);(67.05477522,2.012986596);(77.03912516,1.126286345);(79.01838972,0.6974682596);(79.05477522,1.739894948);(81.03403978,0.3722731742);(81.07042529,1.113072414);(83.04968984,0.2419864338);(83.08607535,1.324554013);(91.05477522,0.5049289823);(93.03403978,0.3715436474);(95.04968984,0.9450260166);(97.06533991,0.5032002325);(99.04460446,0.3386786523);(107.0496898,1.857932702);(109.0289544,2.010176817);(109.0653399,7.27065725);(111.0446045,2.063211914);(113.0602545,0.7674376564);(121.0653399,2.112321568);(123.0446045,2.47751443);(139.0759046,58.18940742) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.9133077409);(29.03912516,0.6192458539);(41.03912516,3.34652907);(43.05477522,2.815784231);(51.0234751,20.16094584);(53.03912516,7.7531064);(55.01838972,0.7522554262);(55.05477522,3.461488176);(65.03912516,4.416422802);(67.05477522,5.437704516);(75.0234751,0.9836909998);(77.03912516,10.53315269);(79.01838972,0.7560340947);(79.05477522,9.755511411);(81.03403978,1.070762276);(81.07042529,4.532314036);(83.08607535,2.113738925);(89.03912516,1.066751375);(91.05477522,2.453121893);(93.03403978,2.04302226);(95.04968984,0.523492672);(97.06533991,0.4552155175);(103.0547752,1.340765724);(107.0496898,0.7885165068);(109.0289544,1.056574481);(109.0653399,0.7010578692);(111.0446045,0.5377803759);(113.0602545,0.4712408281);(121.0653399,4.065907133);(123.0446045,3.722036205);(139.0759046,1.352522675) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0156848386);(17.00273965,0.1717792723);(41.00273965,0.1527650019);(43.01838972,0.0437857224);(45.03403978,0.0145567086);(53.00273965,0.0400631473);(53.03912516,0.0348702963);(55.01838972,0.0309790073);(55.05477522,0.0227143761);(65.03912516,0.0527439269);(75.0234751,0.0130189329);(77.03912516,0.1002889924);(79.05477522,0.2301271432);(81.03403978,0.0405521374);(81.07042529,0.0712171611);(83.01330434,0.0544593299);(83.04968984,0.0297312869);(85.0289544,0.0223422003);(91.01838972,0.0176493409);(93.03403978,0.0534351093);(95.01330434,0.0572249557);(95.04968984,0.287477356);(97.0289544,0.0230714332);(105.0340398,0.0489800215);(107.0133043,0.049521079);(107.0496898,0.3450255912);(109.0289544,0.3632853174);(111.0446045,0.1803869817);(119.0496898,0.7985684738);(121.0289544,0.284862218);(137.0602545,96.34883264) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0837049646);(39.0234751,0.0952851635);(41.00273965,0.245865616);(41.03912516,0.3009070491);(51.0234751,0.0872768481);(53.00273965,0.1586543966);(53.03912516,0.334487101);(55.01838972,0.3180944687);(55.05477522,0.0951915895);(63.0234751,0.3199445646);(65.03912516,0.6350151796);(75.0234751,0.3207843673);(77.03912516,1.32188427);(79.01838972,0.1018479995);(79.05477522,2.081892714);(81.03403978,0.1694464556);(81.07042529,0.7131990128);(83.01330434,0.0883740304);(83.04968984,0.2610539075);(91.01838972,0.2931520598);(93.03403978,1.028215728);(95.04968984,2.467758799);(97.0289544,0.1698224875);(105.0340398,1.183248774);(107.0133043,0.5346585986);(107.0496898,0.7999786291);(109.0289544,1.861422783);(111.0446045,0.4941858032);(119.0496898,2.046093569);(121.0289544,2.219919231);(137.0602545,79.16863384) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,0.6773229518);(41.00273965,6.652791049);(41.03912516,0.6040380759);(43.01838972,1.202511164);(49.00782503,1.408145183);(51.0234751,1.566767991);(53.00273965,0.5985399874);(53.03912516,2.891993904);(55.01838972,1.145377247);(55.05477522,0.7324803237);(63.0234751,2.044479728);(65.03912516,5.081028556);(75.0234751,1.730989263);(77.03912516,3.842135591);(79.01838972,2.383311122);(79.05477522,5.790517208);(81.03403978,0.970274737);(81.07042529,1.282800879);(89.03912516,2.057007447);(91.01838972,3.601015483);(93.03403978,4.140419639);(95.04968984,4.123975688);(101.0391252,1.277203695);(105.0340398,4.041629679);(107.0133043,2.152412708);(107.0496898,5.661748702);(109.0289544,4.374460063);(111.0446045,1.210889929);(119.0496898,8.054252666);(121.0289544,6.306096984);(137.0602545,12.39338236) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05423,4.51);(79.05423,4.51);(81.06988,5.22);(111.08044,6.65);(111.08044,6.65);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(121.06479,19.06);(139.07536,100.0);(139.07536,100.0);(139.07536,100.0);(139.07536,100.0);(139.07536,100.0);(139.07536,100.0);(139.07536,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,23.06);(55.05423,17.5);(65.03858,17.33);(65.03858,17.33);(67.05423,15.76);(67.05423,15.76);(77.03858,21.64);(77.03858,21.64);(79.05423,50.96);(79.05423,50.96);(81.06988,56.03);(93.06988,100.0);(93.06988,100.0);(95.04914,23.84);(95.04914,23.84);(95.04914,23.84);(95.04914,23.84);(109.02841,14.84);(109.02841,14.84);(109.02841,14.84);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.04406,14.15);(111.08044,39.58);(111.08044,39.58);(119.04914,21.76);(119.04914,21.76);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(121.06479,44.74);(139.07536,77.91);(139.07536,77.91);(139.07536,77.91);(139.07536,77.91);(139.07536,77.91);(139.07536,77.91);(139.07536,77.91) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,100.0);(41.03858,12.07);(43.01784,21.41);(51.02293,25.33);(53.03858,38.73);(55.01784,11.09);(65.03858,35.65);(65.03858,35.65);(67.05423,45.37);(67.05423,45.37);(75.02293,21.79);(75.02293,21.79);(77.03858,28.37);(77.03858,28.37);(79.05423,53.13);(79.05423,53.13);(81.06988,18.1);(91.05423,10.74);(91.05423,10.74);(93.06988,10.79);(93.06988,10.79) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,9.33);(77.03967,4.27);(77.03967,4.27);(79.05532,4.83);(81.07097,6.72);(91.01894,8.47);(91.01894,8.47);(107.05024,4.33);(107.05024,4.33);(109.06589,6.6);(109.06589,6.6);(119.05024,5.93);(119.05024,5.93);(119.05024,5.93);(119.05024,5.93);(135.04515,15.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0);(137.0608,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,9.1);(51.02402,17.87);(55.01894,4.28);(63.02402,6.87);(65.00329,4.44);(65.03967,9.54);(65.03967,9.54);(67.01894,10.9);(67.01894,10.9);(93.03459,15.12);(93.03459,15.12);(93.03459,15.12);(93.03459,15.12);(121.0295,8.12);(121.0295,8.12);(121.0295,8.12);(121.0295,8.12);(121.0295,8.12);(135.04515,9.84) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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