precursor

Showing entry for 4-Vinylphenol

Identification

PhytoHub ID
PHUB000548
Name
4-Vinylphenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
120.151
Monoisotopic Mass
120.057514878
Chemical Formula
C8H8O
IUPAC Name
4-ethenylphenol
InChI Key
FUGYGGDSWSUORM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
SMILES
OC1=CC=C(C=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.40e+00 g/l
LogS (ALOGPS)
-1.16
LogP (ALOGPS)
2.07
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
37.7252
Polarizability
13.150421702857809
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.9454925385022825
pKa (strongest acidic)
9.564744411272942
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
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Styrenes
Direct Parent Name
Styrenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["a small molecule", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,0.500501);(87.0,0.1001);(88.0,0.4004);(89.0,1.601602);(90.0,0.4004);(91.0,6.506507);(92.0,0.500501);(93.0,0.4004);(94.0,0.1001);(95.0,1.901902);(96.0,0.2002);(97.0,0.2002);(99.0,0.1001);(101.0,0.3003);(102.0,1.601602);(103.0,4.404404);(104.0,0.600601);(105.0,1.201201);(106.0,0.1001);(107.0,0.4004);(109.0,1.101101);(110.0,0.1001);(111.0,0.1001);(115.0,5.505506);(116.0,1.201201);(117.0,5.305305);(118.0,0.600601);(119.0,1.201201);(120.0,0.2002);(121.0,1.801802);(122.0,0.2002);(123.0,0.700701);(126.0,0.1001);(127.0,0.2002);(128.0,0.500501);(129.0,0.500501);(130.0,0.1001);(131.0,0.900901);(132.0,0.1001);(133.0,1.101101);(134.0,0.2002);(135.0,5.605606);(136.0,0.700701);(137.0,0.800801);(138.0,0.1001);(139.0,0.2002);(141.0,0.1001);(143.0,0.1001);(145.0,0.900901);(146.0,0.2002);(147.0,2.402402);(148.0,0.500501);(149.0,6.706707);(150.0,1.101101);(151.0,11.011011);(152.0,1.801802);(153.0,0.500501);(155.0,0.1001);(157.0,0.1001);(159.0,0.3003);(160.0,0.1001);(161.0,7.707708);(162.0,1.401401);(163.0,2.002002);(164.0,0.500501);(165.0,1.101101);(166.0,0.2002);(167.0,0.1001);(171.0,0.1001);(173.0,0.1001);(175.0,1.201201);(176.0,0.600601);(177.0,43.143143);(178.0,7.207207);(179.0,2.502503);(180.0,0.2002);(181.0,0.1001);(183.0,0.1001);(185.0,0.2002);(186.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.500501);(190.0,0.2002);(191.0,0.700701);(192.0,100.0);(193.0,17.017017);(194.0,4.704705);(195.0,0.500501);(201.0,0.2002);(202.0,0.1001);(203.0,0.600601);(204.0,0.1001);(205.0,0.1001);(207.0,0.1001);(217.0,0.1001);(219.0,0.4004);(220.0,0.1001);(221.0,0.1001);(235.0,0.3003);(356.0,0.2002);(369.0,0.600601);(370.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,1.801802);(86.0,0.600601);(87.0,1.201201);(88.0,4.404404);(89.0,9.409409);(90.0,2.102102);(91.0,24.324324);(92.0,2.702703);(93.0,2.002002);(94.0,0.4004);(95.0,5.005005);(96.0,0.600601);(97.0,0.700701);(98.0,0.4004);(99.0,0.600601);(100.0,0.1001);(101.0,2.202202);(102.0,7.007007);(103.0,11.811812);(104.0,1.501502);(105.0,3.403403);(106.0,0.500501);(107.0,1.101101);(108.0,0.2002);(109.0,2.702703);(110.0,0.3003);(111.0,0.4004);(113.0,0.1001);(114.0,0.1001);(115.0,11.511512);(116.0,2.602603);(117.0,7.307307);(118.0,1.101101);(119.0,5.705706);(120.0,1.601602);(121.0,4.604605);(122.0,0.600601);(123.0,1.601602);(124.0,0.2002);(127.0,0.1001);(128.0,0.3003);(129.0,0.3003);(130.0,0.1001);(131.0,2.102102);(132.0,0.4004);(133.0,2.302302);(134.0,0.500501);(135.0,14.514515);(136.0,1.801802);(137.0,1.901902);(138.0,0.2002);(143.0,0.4004);(144.0,0.1001);(145.0,1.301301);(146.0,0.500501);(147.0,4.804805);(148.0,1.001001);(149.0,23.223223);(150.0,3.403403);(151.0,35.235235);(152.0,5.105105);(153.0,1.501502);(154.0,0.1001);(157.0,0.1001);(159.0,0.600601);(160.0,0.2002);(161.0,22.722723);(162.0,3.903904);(163.0,1.301301);(164.0,0.2002);(165.0,0.1001);(166.0,0.1001);(167.0,0.1001);(168.0,0.1001);(169.0,0.1001);(170.0,0.1001);(171.0,0.1001);(173.0,0.2002);(174.0,0.1001);(175.0,2.202202);(176.0,0.500501);(177.0,100.0);(178.0,14.014014);(179.0,4.104104);(180.0,0.4004);(191.0,0.2002);(192.0,56.856857);(193.0,9.80981);(194.0,2.702703);(195.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,0.500501);(87.0,0.1001);(88.0,0.4004);(89.0,1.601602);(90.0,0.4004);(91.0,6.506507);(92.0,0.500501);(93.0,0.4004);(94.0,0.1001);(95.0,1.901902);(96.0,0.2002);(97.0,0.2002);(99.0,0.1001);(101.0,0.3003);(102.0,1.601602);(103.0,4.404404);(104.0,0.600601);(105.0,1.201201);(106.0,0.1001);(107.0,0.4004);(109.0,1.101101);(110.0,0.1001);(111.0,0.1001);(115.0,5.505506);(116.0,1.201201);(117.0,5.305305);(118.0,0.600601);(119.0,1.201201);(120.0,0.2002);(121.0,1.801802);(122.0,0.2002);(123.0,0.700701);(126.0,0.1001);(127.0,0.2002);(128.0,0.500501);(129.0,0.500501);(130.0,0.1001);(131.0,0.900901);(132.0,0.1001);(133.0,1.101101);(134.0,0.2002);(135.0,5.605606);(136.0,0.700701);(137.0,0.800801);(138.0,0.1001);(139.0,0.2002);(141.0,0.1001);(143.0,0.1001);(145.0,0.900901);(146.0,0.2002);(147.0,2.402402);(148.0,0.500501);(149.0,6.706707);(150.0,1.101101);(151.0,11.011011);(152.0,1.801802);(153.0,0.500501);(155.0,0.1001);(157.0,0.1001);(159.0,0.3003);(160.0,0.1001);(161.0,7.707708);(162.0,1.401401);(163.0,2.002002);(164.0,0.500501);(165.0,1.101101);(166.0,0.2002);(167.0,0.1001);(171.0,0.1001);(173.0,0.1001);(175.0,1.201201);(176.0,0.600601);(177.0,43.143143);(178.0,7.207207);(179.0,2.502503);(180.0,0.2002);(181.0,0.1001);(183.0,0.1001);(185.0,0.2002);(186.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.500501);(190.0,0.2002);(191.0,0.700701);(192.0,100.0);(193.0,17.017017);(194.0,4.704705);(195.0,0.500501);(201.0,0.2002);(202.0,0.1001);(203.0,0.600601);(204.0,0.1001);(205.0,0.1001);(207.0,0.1001);(217.0,0.1001);(219.0,0.4004);(220.0,0.1001);(221.0,0.1001);(235.0,0.3003);(356.0,0.2002);(369.0,0.600601);(370.0,0.2002)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,1.801802);(86.0,0.600601);(87.0,1.201201);(88.0,4.404404);(89.0,9.409409);(90.0,2.102102);(91.0,24.324324);(92.0,2.702703);(93.0,2.002002);(94.0,0.4004);(95.0,5.005005);(96.0,0.600601);(97.0,0.700701);(98.0,0.4004);(99.0,0.600601);(100.0,0.1001);(101.0,2.202202);(102.0,7.007007);(103.0,11.811812);(104.0,1.501502);(105.0,3.403403);(106.0,0.500501);(107.0,1.101101);(108.0,0.2002);(109.0,2.702703);(110.0,0.3003);(111.0,0.4004);(113.0,0.1001);(114.0,0.1001);(115.0,11.511512);(116.0,2.602603);(117.0,7.307307);(118.0,1.101101);(119.0,5.705706);(120.0,1.601602);(121.0,4.604605);(122.0,0.600601);(123.0,1.601602);(124.0,0.2002);(127.0,0.1001);(128.0,0.3003);(129.0,0.3003);(130.0,0.1001);(131.0,2.102102);(132.0,0.4004);(133.0,2.302302);(134.0,0.500501);(135.0,14.514515);(136.0,1.801802);(137.0,1.901902);(138.0,0.2002);(143.0,0.4004);(144.0,0.1001);(145.0,1.301301);(146.0,0.500501);(147.0,4.804805);(148.0,1.001001);(149.0,23.223223);(150.0,3.403403);(151.0,35.235235);(152.0,5.105105);(153.0,1.501502);(154.0,0.1001);(157.0,0.1001);(159.0,0.600601);(160.0,0.2002);(161.0,22.722723);(162.0,3.903904);(163.0,1.301301);(164.0,0.2002);(165.0,0.1001);(166.0,0.1001);(167.0,0.1001);(168.0,0.1001);(169.0,0.1001);(170.0,0.1001);(171.0,0.1001);(173.0,0.2002);(174.0,0.1001);(175.0,2.202202);(176.0,0.500501);(177.0,100.0);(178.0,14.014014);(179.0,4.104104);(180.0,0.4004);(191.0,0.2002);(192.0,56.856857);(193.0,9.80981);(194.0,2.702703);(195.0,0.2002)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,0.9673858417);(27.02292522,1.132008419);(47.99945142,1.253812441);(49.00727602,1.739123723);(50.01510062,1.850445795);(51.02292522,1.361741744);(52.03074982,1.098137712);(53.03857442,1.081677724);(62.01510062,1.002923364);(63.02292522,1.516362521);(65.03857442,1.846041415);(66.04639902,0.9917576844);(75.02292522,2.084259433);(77.03857442,1.624472301);(79.01783932,1.117679351);(81.03348852,1.430006165);(88.03074982,1.199298453);(89.03857442,2.455830071);(90.04639902,2.151707152);(91.05422362,5.728870701);(92.06204822,2.394589447);(94.04131312,4.010640779);(95.04913772,2.096103022);(102.046399,1.673194755);(103.0542236,1.053355062);(104.0256639,4.5824043);(105.0334885,6.75074889);(118.0413131,1.235919787);(119.0491377,8.887234965);(120.0569623,30.86926177);(121.0603598,2.813005214)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(49.00727602,1.048649298);(51.02292522,0.882897621);(57.01550142,0.9355915072);(63.02292522,1.455025208);(65.03857442,1.466602719);(67.05422362,0.9146713834);(71.03115062,1.06619095);(73.01041552,0.9030679946);(73.04679982,10.22979028);(74.04796012,0.8753246534);(75.02292522,0.9964463439);(75.02606472,1.371840849);(79.05422362,1.048856004);(89.03857442,1.969697736);(89.04171392,0.9075374081);(90.04639902,1.125196998);(91.05422362,5.472494382);(118.0413131,0.9368754369);(119.0491377,2.951124346);(120.0569623,3.968955046);(121.0647869,1.827824162);(149.0417139,0.9650719925);(151.0573631,1.368790831);(164.0651877,1.154731424);(165.0730123,0.8850858504);(166.0808369,1.028228608);(176.0651877,1.662247742);(177.0730123,9.040591136);(178.0752413,1.490781242);(191.0886615,2.25207851);(192.0964861,3.721760838)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,0.8570866194);(27.02292522,1.00293929);(47.99945142,1.110855483);(49.00727602,1.540832632);(50.01510062,1.639462005);(51.02292522,1.147983674);(52.03074982,0.9729304466);(53.03857442,0.958347191);(62.01510062,0.888572231);(63.02292522,1.343470176);(65.03857442,1.635559802);(66.04639902,0.8786796378);(75.02292522,0.8873287558);(77.03857442,1.086298961);(79.01783932,0.9902439908);(81.03348852,1.266959983);(88.03074982,1.062557061);(89.03857442,2.175821687);(90.04639902,1.906374199);(91.05422362,5.075677367);(92.06204822,2.121563585);(94.04131312,3.553356271);(95.04913772,1.85710993);(102.046399,1.482420741);(103.0542236,0.9332538172);(104.0256639,3.523747377);(105.0334885,5.257315699);(119.0491377,1.731695343);(120.0569623,28.5469016);(121.0603598,2.601376854)
LC-MS/MSLC-ESI-QFTnegativeNot AvailableView Spectrum(91.054,2.545629203);(93.0331,1.392891451);(119.0491,96.06147935)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.1389371327);(41.03912516,0.143859911);(43.01838972,0.0008815486);(43.05477522,0.0107812432);(51.0234751,0.1621739023);(53.03912516,0.1021844101);(55.01838972,0.096891926);(57.03403978,0.1074241789);(65.03912516,0.0677884158);(67.05477522,0.1162411463);(69.03403978,0.0735853383);(71.04968984,0.0228299345);(75.0234751,0.0035952432);(77.03912516,0.1368970107);(79.01838972,0.0515052741);(79.05477522,0.1441768368);(81.03403978,0.1022560146);(89.03912516,0.2956931721);(91.01838972,0.0601153013);(91.05477522,0.5787543403);(93.03403978,0.1523208851);(95.04968984,1.619866936);(103.0547752,2.135670576);(105.0340398,0.2853617606);(121.0653399,93.39020756)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,1.248830785);(41.03912516,0.6202667686);(43.01838972,0.0032646694);(43.05477522,0.2231330917);(51.0234751,0.8584575858);(53.03912516,0.4646318489);(55.01838972,0.1678030869);(57.03403978,0.1457648719);(65.03912516,1.169538989);(67.05477522,0.7936161726);(69.03403978,0.1961278414);(71.04968984,0.0935513709);(75.0234751,0.0611627682);(77.03912516,3.101549416);(79.01838972,0.3622954696);(79.05477522,3.048015263);(81.03403978,0.3963937528);(89.03912516,1.085711466);(91.01838972,0.094315177);(91.05477522,3.288784477);(93.03403978,0.4452989959);(95.04968984,2.686695642);(103.0547752,3.901786013);(105.0340398,0.3017678035);(121.0653399,75.24123667)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.226610484);(41.03912516,1.794639951);(43.01838972,0.1457631255);(43.05477522,0.1436220349);(51.0234751,12.20770889);(53.03912516,4.9020572);(55.01838972,1.43026712);(57.03403978,0.4359398157);(65.03912516,4.348616543);(67.05477522,1.788949143);(69.03403978,0.3233904094);(71.04968984,0.1105128382);(75.0234751,0.8978444899);(77.03912516,8.495923476);(79.01838972,2.75908075);(79.05477522,4.862760591);(81.03403978,1.170695968);(89.03912516,8.653306286);(91.01838972,0.8769664766);(91.05477522,14.92098345);(93.03403978,0.5887588488);(95.04968984,1.536046125);(103.0547752,19.29533069);(105.0340398,1.053956478);(121.0653399,6.030268809)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1522253263);(25.00782503,0.0053692779);(39.0234751,0.0221196327);(41.00273965,0.0738387962);(41.03912516,0.010932185);(43.01838972,0.0132461956);(49.00782503,0.0072753076);(51.0234751,0.0286364382);(53.00273965,0.010484893);(55.01838972,0.0044163549);(63.0234751,0.0149496139);(65.03912516,0.0221334077);(67.01838972,0.049781124);(69.03403978,0.0211156319);(73.00782503,0.0000122333);(75.0234751,0.0167820792);(77.00273965,0.0051267981);(77.03912516,0.0421811358);(79.01838972,0.0341254887);(87.0234751,0.0872369634);(89.00273965,0.0068852979);(89.03912516,0.1801655607);(91.01838972,0.012437877);(93.03403978,0.4293608199);(101.0391252,0.786012173);(103.0183897,0.0240647055);(119.0496898,97.93908468)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.1379840811);(25.00782503,0.0478004323);(39.0234751,0.1709766009);(41.00273965,0.0887829625);(41.03912516,0.0517507906);(43.01838972,0.0168795084);(49.00782503,0.0499009545);(51.0234751,0.1754666998);(53.00273965,0.0565560895);(55.01838972,0.0446468279);(63.0234751,0.1458929209);(65.03912516,0.1753918459);(67.01838972,0.0848533738);(69.03403978,0.0140225783);(73.00782503,0.0017489476);(75.0234751,0.3568072397);(77.00273965,0.0309217111);(77.03912516,0.6823502887);(79.01838972,0.0744479282);(87.0234751,1.046924827);(89.00273965,0.0829439195);(89.03912516,0.7209523855);(91.01838972,0.1968389711);(93.03403978,2.049612691);(101.0391252,1.885788235);(103.0183897,0.221373987);(119.0496898,91.3883832)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.5721429569);(25.00782503,0.7123315867);(39.0234751,0.6820314524);(41.00273965,2.999640634);(41.03912516,0.6465573901);(43.01838972,0.4338920536);(49.00782503,1.919301205);(51.0234751,3.560182788);(53.00273965,0.2325405398);(55.01838972,0.3533038582);(63.0234751,2.307983859);(65.03912516,1.351762968);(67.01838972,1.633062565);(69.03403978,0.2895362363);(73.00782503,0.1421519246);(75.0234751,2.975933849);(77.00273965,1.403756099);(77.03912516,6.106875423);(79.01838972,0.3251884546);(87.0234751,7.305238224);(89.00273965,0.9879753566);(89.03912516,9.169775777);(91.01838972,0.94632656);(93.03403978,11.02117225);(101.0391252,8.166905383);(103.0183897,0.8980218364);(119.0496898,32.85640876)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(103.05423,6.72);(103.05423,6.72);(103.05423,6.72);(103.05423,6.72);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(63.02293,16.86);(65.03858,43.09);(67.05423,27.97);(77.03858,23.71);(77.03858,23.71);(91.05423,18.39);(93.06988,15.38);(103.05423,44.17);(103.05423,44.17);(103.05423,44.17);(103.05423,44.17);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.02293,100.0);(53.03858,13.25);(63.02293,31.85);(65.03858,68.69);(75.02293,25.35);(75.02293,25.35);(77.03858,47.25);(77.03858,47.25);(91.05423,21.24)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,6.0);(63.02402,6.28);(65.03967,14.64);(89.00329,5.78);(91.05532,7.43);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,38.12);(49.00837,66.95);(51.02402,78.37);(63.02402,61.61);(65.03967,100.0);(75.02402,61.91);(89.00329,18.9);(89.03967,22.72);(91.05532,25.58)

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow

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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