PhytoHub: Showing entry for Carvacrol

Carvacrol

Identification

PhytoHub ID

PHUB000031

Name

Carvacrol

Systematic Name

Not Available

Synonyms

2-p-cymenol
Isothymol

CAS Number

Not Available

Average Mass

150.221

Monoisotopic Mass

150.104465071

Chemical Formula

C₁₀H₁₄O

IUPAC Name

2-methyl-5-(propan-2-yl)phenol

InChI Key

RECUKUPTGUEGMW-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

SMILES

CC(C)C1=CC(O)=C(C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.70e-01 g/l
LogS (ALOGPS): -2.50
LogP (ALOGPS): 3.20
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 47.2709
Polarizability: 17.863887111946262
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.466114337746285
pKa (strongest acidic): 10.422968132468661
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: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations: ["Cyclic monoterpenes", "Menthane monoterpenoids", "botanical anti-fungal agent", "p-menthane monoterpenoid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,2.0);(43.0,1.2);(74.0,4.0);(77.0,0.32);(79.0,3.6);(87.0,2.4);(91.0,16.4);(105.0,0.2);(107.0,8.0);(115.0,2.8);(117.0,6.0);(121.0,0.12);(135.0,99.99);(136.0,8.0);(150.0,35.6);(151.0,4.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(91.0,16.1);(107.0,17.5);(115.0,9.0);(117.0,0.75);(121.0,8.8);(135.0,99.99);(136.0,10.0);(150.0,34.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.19);(27.0,9.67);(29.0,1.94);(38.0,1.14);(39.0,12.6);(40.0,1.35);(41.0,8.8);(43.0,2.32);(50.0,2.58);(51.0,8.52);(52.0,3.67);(53.0,5.84);(55.0,2.54);(63.0,4.2);(64.0,1.02);(65.0,6.14);(66.0,2.21);(67.0,1.56);(68.0,1.52);(74.0,1.13);(77.0,14.37);(78.0,4.36);(79.0,8.44);(89.0,1.29);(91.0,21.68);(92.0,2.14);(94.0,1.02);(95.0,1.02);(103.0,2.08);(105.0,5.86);(106.0,1.27);(107.0,9.06);(108.0,2.09);(109.0,1.14);(115.0,6.04);(116.0,1.43);(117.0,5.32);(120.0,1.58);(121.0,3.84);(133.0,2.48);(134.0,1.82);(135.0,99.99);(136.0,9.63);(149.0,1.31);(150.0,30.35);(151.0,3.57)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,2.0);(43.0,1.2);(74.0,4.0);(77.0,0.32);(79.0,3.6);(87.0,2.4);(91.0,16.4);(105.0,0.2);(107.0,8.0);(115.0,2.8);(117.0,6.0);(121.0,0.12);(135.0,99.99);(136.0,8.0);(150.0,35.6);(151.0,4.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(91.0,16.1);(107.0,17.5);(115.0,9.0);(117.0,0.75);(121.0,8.8);(135.0,99.99);(136.0,10.0);(150.0,34.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.19);(27.0,9.67);(29.0,1.94);(38.0,1.14);(39.0,12.6);(40.0,1.35);(41.0,8.8);(43.0,2.32);(50.0,2.58);(51.0,8.52);(52.0,3.67);(53.0,5.84);(55.0,2.54);(63.0,4.2);(64.0,1.02);(65.0,6.14);(66.0,2.21);(67.0,1.56);(68.0,1.52);(74.0,1.13);(77.0,14.37);(78.0,4.36);(79.0,8.44);(89.0,1.29);(91.0,21.68);(92.0,2.14);(94.0,1.02);(95.0,1.02);(103.0,2.08);(105.0,5.86);(106.0,1.27);(107.0,9.06);(108.0,2.09);(109.0,1.14);(115.0,6.04);(116.0,1.43);(117.0,5.32);(120.0,1.58);(121.0,3.84);(133.0,2.48);(134.0,1.82);(135.0,99.99);(136.0,9.63);(149.0,1.31);(150.0,30.35);(151.0,3.57)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.324607186);(39.02292522,1.811317476);(41.03857442,1.86384023);(43.05422362,3.513717516);(51.02292522,2.137607664);(53.03857442,1.620638226);(55.05422362,1.481912033);(65.03857442,1.356781565);(67.01783932,1.216194798);(67.05422362,1.495761895);(79.05422362,3.018812714);(81.06987282,2.330252353);(91.05422362,1.216727019);(93.03348852,1.287923867);(105.0334885,1.08468051);(105.0698728,1.597606386);(106.0413131,2.238145681);(107.0491377,8.845421597);(107.085522,2.565774916);(108.0569623,4.24367494);(109.0647869,2.216689535);(110.0726115,1.598240964);(119.0491377,1.324567108);(121.1011712,1.896453019);(122.1089958,1.305776188);(134.0726115,3.615947869);(135.0804361,22.1392444);(136.0838416,2.275259024);(149.0960853,3.100843288);(150.1039099,12.80993877);(151.1073218,1.465641268)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.8568744497);(43.05422362,1.319203801);(51.02292522,1.96067349);(53.03857442,0.8682694991);(55.05422362,1.334378516);(69.06987282,0.7284785262);(71.03115062,0.7610245871);(73.04679982,9.326763743);(74.04796012,0.7980560709);(75.02606472,0.9895735337);(79.05422362,1.127197835);(81.06987282,1.369035109);(89.04171392,1.181069488);(91.05422362,0.7275333498);(91.05736312,0.963510669);(105.0698728,1.401898136);(119.085522,1.008179367);(121.1011712,2.205637972);(135.0804361,2.405199418);(149.0960853,2.651034746);(150.1039099,1.651142536);(151.1117345,1.277402374);(165.0730123,2.357224177);(167.0886615,0.9252788541);(179.0886615,2.362364859);(180.0964861,0.7940822354);(206.1121353,2.371766703);(207.1199599,12.61011559);(208.1223422,2.373054966);(221.1356091,1.860369636);(222.1434337,2.031341092)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.9827024862);(39.02292522,1.370760513);(41.03857442,1.071921614);(43.05422362,2.510878408);(51.02292522,1.562401008);(53.03857442,1.179241569);(55.05422362,1.082236175);(65.03857442,0.962410778);(67.01783932,0.8770560283);(79.05422362,2.214831833);(81.06987282,1.713925338);(91.05422362,0.869653932);(93.03348852,1.084698178);(95.04913772,0.7884407868);(105.0698728,1.128535592);(106.0413131,1.661922726);(107.0491377,6.039309847);(107.085522,1.794850448);(108.0569623,3.227825449);(109.0647869,1.615167895);(110.0726115,1.186765009);(119.0491377,0.9562995654);(119.085522,0.7803947159);(121.1011712,1.411236067);(122.1089958,0.9695969032);(134.0726115,2.77190752);(135.0804361,15.33668136);(136.0838416,1.576156892);(149.0960853,2.302514074);(150.1039099,9.692854718);(151.1073218,1.109002013)
LC-MS/MS	QTOF	positive	low	View Spectrum	(70.065,1.659834017);(88.076,1.839816018);(132.102,6.909309069);(150.112,83.08169183);(151.115,6.509349065)
LC-MS/MS	n/a	positive	low	View Spectrum	(89.2,2.759724028);(107.2,4.509549045);(109.2,70.4629537);(110.2,1.899810019);(115.2,0.8699130087);(123.2,4.04959504);(130.5,3.559644036);(133.2,10.2889711);(136.2,0.8699130087);(139.1,0.7299270073)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.1094464834);(43.05477522,0.1373164731);(45.07042529,0.0750804172);(53.03912516,0.0786605066);(55.05477522,0.1078867057);(57.07042529,0.3044360324);(67.05477522,0.138905942);(69.07042529,0.1533157478);(71.04968984,0.0607473829);(81.03403978,0.0915997539);(83.04968984,0.052856774);(83.08607535,0.0640971332);(93.07042529,0.3030956918);(95.04968984,0.0910103774);(95.08607535,0.1923680783);(97.06533991,0.0829100002);(99.08098997,0.0983949425);(105.0704253,0.1423373923);(107.0496898,2.598186804);(107.0860754,0.1511297996);(109.0653399,6.098112475);(109.1017254,0.1288891371);(111.08099,0.2965096614);(119.0860754,0.2392009129);(121.0653399,0.21797641);(121.1017254,0.4694940434);(123.08099,0.7661218045);(125.09664,1.003991447);(133.1017254,1.929753662);(135.08099,0.9581579221);(151.1122901,82.85801009)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,1.046936623);(43.05477522,1.9021598);(45.07042529,0.44243304);(51.0234751,0.9225504573);(53.03912516,1.260418975);(55.05477522,0.6411796167);(57.07042529,1.115027317);(65.03912516,0.3056846025);(67.05477522,1.799689096);(69.07042529,1.912425624);(71.08607535,0.9231955833);(77.03912516,0.3816799859);(79.05477522,0.4226073619);(81.07042529,0.4651485845);(93.07042529,2.536972985);(95.04968984,0.3701729897);(95.08607535,1.845840178);(97.10172542,1.266213128);(105.0704253,1.200518408);(107.0496898,6.196650178);(107.0860754,2.168707313);(109.0653399,8.248703271);(109.1017254,2.003304666);(111.08099,1.158293276);(119.0860754,0.6416537555);(121.1017254,1.881944318);(123.08099,0.3334693485);(125.09664,0.6846144466);(133.1017254,2.669870919);(135.08099,2.042797775);(151.1122901,51.20913638)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,4.080290831);(43.05477522,0.9017192233);(51.0234751,6.352393191);(53.03912516,6.057497288);(55.05477522,1.934032222);(57.07042529,4.694903742);(65.03912516,2.608840172);(67.05477522,10.09433156);(69.07042529,3.10870528);(77.03912516,3.181073022);(79.05477522,2.225832818);(81.07042529,2.716710921);(83.08607535,1.127985788);(89.03912516,1.567814556);(91.05477522,0.8357191496);(93.07042529,6.390214908);(95.04968984,1.388074221);(95.08607535,2.295475589);(97.10172542,0.93316956);(105.0704253,7.36671888);(107.0496898,1.329176798);(107.0860754,2.921836379);(109.1017254,1.01406451);(117.0704253,3.634077642);(119.0496898,1.091515595);(119.0860754,1.339433056);(121.0653399,1.356474208);(121.1017254,2.504327615);(133.1017254,7.353357684);(135.08099,4.922510591);(151.1122901,2.671723004)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1516811608);(39.0234751,0.0366499222);(41.00273965,0.0734920603);(43.01838972,0.0131024494);(51.0234751,0.0149330368);(53.03912516,0.0221083669);(55.01838972,0.0814410691);(55.05477522,0.0136651535);(67.01838972,0.0352890534);(67.05477522,0.0420180338);(69.03403978,0.0141798303);(69.07042529,0.019771155);(79.05477522,0.0142650121);(81.03403978,0.0432369529);(83.04968984,0.0211311875);(93.03403978,0.0610981659);(93.07042529,0.0307243773);(95.08607535,0.0230184661);(105.0340398,0.0271692085);(105.0704253,0.0162421412);(107.0496898,0.1907606186);(107.0860754,0.0419865323);(109.0653399,0.065012676);(117.0704253,0.0867460142);(119.0496898,0.0142314685);(119.0860754,0.178604174);(121.0653399,0.0482758635);(123.08099,0.126651225);(131.0860754,0.780687114);(133.0653399,0.2659847258);(149.09664,97.44584278)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1327975424);(39.0234751,0.3204620824);(49.00782503,0.1658040013);(51.0234751,0.1350624011);(53.03912516,0.1691642941);(55.01838972,0.128047357);(55.05477522,0.3616614637);(67.01838972,0.0877181706);(67.05477522,0.1894739451);(69.03403978,0.1087247381);(79.05477522,0.1711419836);(81.03403978,0.0873716326);(81.07042529,0.1851350195);(91.05477522,0.2505955755);(93.03403978,0.0902716279);(93.07042529,0.5241876704);(95.08607535,0.1533828194);(103.0547752,0.2056485617);(105.0340398,0.3858326348);(105.0704253,0.3370277284);(107.0496898,1.725050518);(107.0860754,0.6549104214);(109.0653399,0.2715900704);(117.0704253,0.9982318033);(119.0496898,0.2815080339);(119.0860754,0.6839750751);(121.0653399,0.3429718509);(123.08099,0.7992279661);(131.0860754,1.786919844);(133.0653399,1.609099048);(149.09664,86.65700412)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,2.332868507);(41.00273965,2.011339359);(49.00782503,1.27938116);(51.0234751,1.456546776);(53.03912516,0.9914985704);(55.01838972,0.92463694);(55.05477522,1.666896544);(65.03912516,1.244665814);(67.05477522,2.591788456);(69.07042529,0.977749433);(77.03912516,1.697731227);(79.05477522,1.951924981);(91.05477522,3.69247217);(93.03403978,1.914666138);(93.07042529,4.005002447);(95.08607535,0.9331381353);(103.0547752,2.304350831);(105.0340398,2.084447606);(105.0704253,1.731983679);(107.0496898,6.663041895);(107.0860754,2.902835093);(109.0653399,2.521138856);(115.0547752,1.757673327);(117.0340398,3.090117938);(117.0704253,3.672771592);(119.0860754,4.044014784);(121.0653399,0.9475670373);(123.08099,1.461715314);(131.0860754,4.065662022);(133.0653399,16.87822587);(149.09664,16.20214749)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(103.05532,12.06);(103.05532,12.06);(105.07097,6.44);(105.07097,6.44);(107.08662,5.92);(131.08662,5.97);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,47.64);(49.00837,17.73);(65.03967,49.48);(65.03967,49.48);(67.05532,26.75);(83.05024,12.78);(83.05024,12.78);(87.02402,12.27);(89.03967,31.34);(91.05532,17.53);(91.05532,17.53);(93.03459,30.59);(93.03459,30.59);(93.03459,30.59);(93.03459,30.59);(93.03459,30.59);(93.03459,30.59);(105.03459,14.9);(105.03459,14.9);(105.03459,14.9);(105.07097,24.25);(105.07097,24.25);(107.05024,26.82);(107.05024,26.82);(107.05024,26.82);(107.05024,26.82);(107.05024,26.82);(107.05024,26.82);(107.08662,36.0);(115.05532,13.82);(115.05532,13.82);(117.03459,13.69);(117.03459,13.69);(117.03459,13.69);(131.05024,25.64);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(149.09719,29.43);(149.09719,29.43);(149.09719,29.43);(149.09719,29.43);(149.09719,29.43);(149.09719,29.43);(149.09719,29.43)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,95.64);(79.05423,12.52);(79.05423,12.52);(79.05423,12.52);(91.05423,35.67);(91.05423,35.67);(91.05423,35.67);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(109.06479,81.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(111.08044,14.1);(149.09609,12.61);(149.09609,12.61);(149.09609,12.61);(151.11174,100.0);(151.11174,100.0);(151.11174,100.0);(151.11174,100.0);(151.11174,100.0);(151.11174,100.0);(151.11174,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.05423,36.86);(79.05423,19.96);(79.05423,19.96);(79.05423,19.96);(81.06988,20.68);(81.06988,20.68);(81.06988,20.68);(81.06988,20.68);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,54.58);(93.06988,54.58);(93.06988,54.58);(95.08553,11.56);(107.04914,24.4);(107.04914,24.4);(107.04914,24.4);(107.04914,24.4);(107.04914,24.4);(107.04914,24.4);(107.04914,24.4);(107.08553,10.86);(107.08553,10.86);(107.08553,10.86);(107.08553,10.86);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(109.06479,10.94);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(111.08044,10.64);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(135.08044,9.19);(149.09609,23.76);(149.09609,23.76);(149.09609,23.76);(151.11174,35.83);(151.11174,35.83);(151.11174,35.83);(151.11174,35.83);(151.11174,35.83);(151.11174,35.83);(151.11174,35.83)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,45.03);(43.05423,34.76);(51.02293,25.99);(53.03858,36.42);(65.03858,24.7);(65.03858,24.7);(67.05423,34.49);(69.06988,16.21);(75.02293,46.75);(75.02293,46.75);(77.03858,100.0);(77.03858,100.0);(79.05423,53.19);(79.05423,53.19);(79.05423,53.19);(81.06988,19.57);(81.06988,19.57);(81.06988,19.57);(81.06988,19.57);(91.05423,51.55);(91.05423,51.55);(91.05423,51.55);(93.06988,50.42);(93.06988,50.42);(93.06988,50.42);(107.04914,61.67);(107.04914,61.67);(107.04914,61.67);(107.04914,61.67);(107.04914,61.67);(107.04914,61.67);(107.04914,61.67)

Food Sources

Name	Group
Common oregano	Herbs and Spices	Publications	Show
Common thyme	Herbs and Spices	Publications	Show
Hop marjoram	Herbs and Spices	Publications	Show
Nigella (Nigella sativa)	Herbs and Spices	Publications	Show
Summer savory	Herbs and Spices	Publications	Show
Sweet marjoram	Herbs and Spices	Publications	Show
Thyme (Thymus capitatus )	Herbs and Spices	Publications	Show
Winter savory	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Carvacrol	2,3-Dihydroxy-p-cymene	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(-3-Hydroxy-4-methylphenyl)propan-2-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(-3-Hydroxy-4-methylphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-Hydroxymethyl-5-(1-methylethyl)phenol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(3-Hydroxy-4-methylphenyl)propionic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Carvacrol	2-Hydroxymethyl-4-(1-methylethyl)benzoic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Carvacrol	2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₀O₅	210.052823422

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Carvacrol