PhytoHub: Showing entry for 4-Ethylphenol

4-Ethylphenol

Identification

PhytoHub ID

PHUB000540

Name

4-Ethylphenol

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

122.167

Monoisotopic Mass

122.073164942

Chemical Formula

C₈H₁₀O

IUPAC Name

4-ethylphenol

InChI Key

HXDOZKJGKXYMEW-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

SMILES

CCC1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.15e+00 g/l
LogS (ALOGPS): -1.30
LogP (ALOGPS): 2.54
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 37.6811
Polarizability: 13.859074566809536
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.43952216186662
pKa (strongest acidic): 10.319334469148892
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Miscellaneous phenolic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Genistein	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: 1-hydroxy-2-unsubstituted benzenoids
Direct Parent Name: 1-hydroxy-2-unsubstituted benzenoids
Alternative Parent Names: ["Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations: ["an aromatic compound", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,2.9);(27.0,9.0);(28.0,2.1);(29.0,0.29);(37.0,2.4);(38.0,2.8);(39.0,12.5);(40.0,0.28);(41.0,2.0);(43.0,1.5);(50.0,4.1);(51.0,0.78);(52.0,3.0);(53.0,5.9);(55.0,1.9);(61.0,0.17);(62.0,2.0);(63.0,4.2);(64.0,1.3);(65.0,0.44);(66.0,1.5);(74.0,1.2);(75.0,1.1);(77.0,1.71);(78.0,4.2);(79.0,2.0);(89.0,1.3);(91.0,0.42);(93.0,1.9);(94.0,1.8);(103.0,2.0);(107.0,99.99);(108.0,8.9);(121.0,4.8);(122.0,28.0);(123.0,2.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,4.65);(29.0,1.05);(38.0,1.39);(39.0,8.88);(40.0,1.05);(41.0,1.4);(50.0,2.43);(51.0,5.49);(52.0,2.6);(53.0,3.73);(55.0,1.69);(62.0,1.27);(63.0,3.49);(65.0,4.72);(66.0,1.29);(77.0,15.69);(78.0,3.96);(79.0,1.99);(91.0,4.38);(94.0,1.34);(103.0,1.47);(107.0,99.99);(108.0,7.62);(121.0,2.84);(122.0,33.0);(123.0,2.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.38);(39.0,5.16);(50.0,2.01);(51.0,3.17);(52.0,1.83);(53.0,2.99);(55.0,1.38);(62.0,1.37);(63.0,3.65);(65.0,3.52);(66.0,1.2);(77.0,13.13);(78.0,3.27);(79.0,1.81);(91.0,4.43);(93.0,1.0);(94.0,1.54);(103.0,1.63);(107.0,99.99);(108.0,7.78);(121.0,3.33);(122.0,33.18);(123.0,3.27)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,2.9);(27.0,9.0);(28.0,2.1);(29.0,0.29);(37.0,2.4);(38.0,2.8);(39.0,12.5);(40.0,0.28);(41.0,2.0);(43.0,1.5);(50.0,4.1);(51.0,0.78);(52.0,3.0);(53.0,5.9);(55.0,1.9);(61.0,0.17);(62.0,2.0);(63.0,4.2);(64.0,1.3);(65.0,0.44);(66.0,1.5);(74.0,1.2);(75.0,1.1);(77.0,1.71);(78.0,4.2);(79.0,2.0);(89.0,1.3);(91.0,0.42);(93.0,1.9);(94.0,1.8);(103.0,2.0);(107.0,99.99);(108.0,8.9);(121.0,4.8);(122.0,28.0);(123.0,2.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,4.65);(29.0,1.05);(38.0,1.39);(39.0,8.88);(40.0,1.05);(41.0,1.4);(50.0,2.43);(51.0,5.49);(52.0,2.6);(53.0,3.73);(55.0,1.69);(62.0,1.27);(63.0,3.49);(65.0,4.72);(66.0,1.29);(77.0,15.69);(78.0,3.96);(79.0,1.99);(91.0,4.38);(94.0,1.34);(103.0,1.47);(107.0,99.99);(108.0,7.62);(121.0,2.84);(122.0,33.0);(123.0,2.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.38);(39.0,5.16);(50.0,2.01);(51.0,3.17);(52.0,1.83);(53.0,2.99);(55.0,1.38);(62.0,1.37);(63.0,3.65);(65.0,3.52);(66.0,1.2);(77.0,13.13);(78.0,3.27);(79.0,1.81);(91.0,4.43);(93.0,1.0);(94.0,1.54);(103.0,1.63);(107.0,99.99);(108.0,7.78);(121.0,3.33);(122.0,33.18);(123.0,3.27)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.219248923);(27.02292522,1.437710599);(29.03857442,1.155147558);(39.02292522,1.05254042);(51.02292522,1.535959198);(52.03074982,0.9942674605);(53.03857442,1.409139752);(55.05422362,0.9710000253);(64.03074982,1.124848137);(65.03857442,3.19562632);(67.05422362,1.254006404);(77.03857442,2.279737289);(79.01783932,1.931937095);(79.05422362,3.529939782);(81.03348852,1.617670557);(90.04639902,1.024637315);(91.05422362,2.098172662);(92.06204822,1.528013049);(93.06987282,4.022838081);(94.04131312,5.200059586);(94.07769742,1.700493583);(95.04913772,2.198726221);(96.05696232,1.776913901);(97.06478692,1.551532521);(104.0620482,1.429521402);(106.0413131,3.489551523);(107.0491377,16.80037908);(108.0525356,1.340375868);(121.0647869,4.515906181);(122.0726115,24.38469328);(123.0760184,2.229406229)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.02292522,0.9649498602);(53.03857442,1.046868766);(59.03115062,0.8492316376);(65.03857442,2.054563927);(67.05422362,0.8536747933);(71.03115062,0.9716141931);(73.01041552,0.9213327252);(73.04679982,10.98185147);(74.04796012,0.9396756984);(75.02292522,0.7616381372);(75.02606472,1.399586604);(77.03857442,1.59243576);(89.04171392,0.8270340565);(91.05422362,1.884057322);(92.06204822,1.025101105);(93.06987282,5.165949609);(105.0698728,0.7601592667);(107.0491377,1.886223623);(120.0569623,0.8535348725);(121.0647869,2.678160081);(122.0726115,2.69524237);(123.0804361,1.665228672);(151.0573631,2.378064827);(164.0651877,0.8134373367);(165.0730123,1.655638751);(166.0808369,1.038240284);(178.0808369,2.225024746);(179.0886615,12.58421405);(180.0908978,2.078895694);(193.1043107,1.132032983);(194.1121353,3.174566258)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.7918925888);(27.02292522,1.240650557);(29.03857442,1.096329683);(39.02292522,0.8520793309);(51.02292522,1.243642076);(52.03074982,0.8055654264);(53.03857442,1.140570385);(64.03074982,0.9113631947);(65.03857442,2.588311345);(67.05422362,1.016008513);(77.03857442,1.844539517);(79.01783932,1.563562048);(79.05422362,2.854967205);(81.03348852,1.309794381);(90.04639902,0.8301713861);(91.05422362,1.699960446);(92.06204822,1.237908471);(93.06987282,3.259054373);(94.04131312,4.21314021);(94.07769742,1.3776423);(95.04913772,1.781429943);(96.05696232,1.439673389);(97.06478692,1.257067144);(104.0620482,1.158212516);(106.0413131,2.82719738);(107.0491377,13.59159198);(108.0525356,1.084370883);(121.0647869,3.658832289);(122.0726115,19.73931405);(123.0760184,1.804695642)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0683275477);(29.03912516,0.1373552786);(41.03912516,0.1029003618);(43.05477522,0.1424410714);(45.07042529,0.0106749116);(51.0234751,0.1148860827);(53.03912516,0.1595901233);(55.01838972,0.0956453621);(55.05477522,0.0990575046);(57.03403978,0.1063646921);(65.03912516,0.0373360782);(67.05477522,0.062088867);(69.03403978,0.0728537889);(69.07042529,0.114612195);(71.04968984,0.0225971167);(73.06533991,0.0176768278);(77.03912516,0.138320538);(79.01838972,0.0510917628);(79.05477522,0.1407592804);(81.03403978,0.1019094429);(81.07042529,0.1410362571);(83.04968984,0.1412857585);(89.03912516,0.0054273129);(91.05477522,0.2912144645);(93.03403978,0.0576365904);(93.07042529,0.5700585221);(95.04968984,1.647569147);(97.06533991,0.2205735007);(105.0704253,2.104129665);(107.0496898,0.8687513716);(123.08099,92.15582858)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.2586584677);(29.03912516,1.169232112);(41.03912516,0.3867452928);(43.05477522,0.5869653651);(45.07042529,0.2111533348);(51.0234751,0.2701668345);(53.03912516,0.7920896859);(55.01838972,0.1531217972);(55.05477522,0.4331746196);(57.03403978,0.137938925);(65.03912516,0.8508279198);(67.05477522,1.026281664);(69.03403978,0.1854671584);(69.07042529,0.744203252);(71.04968984,0.0882804511);(73.06533991,0.0557329475);(77.03912516,1.673318059);(79.01838972,0.3469549333);(79.05477522,2.959719648);(81.03403978,0.3817548389);(81.07042529,2.823288064);(83.04968984,0.553364338);(89.03912516,0.0850938603);(91.05477522,1.01636135);(93.03403978,0.084456002);(93.07042529,3.037485878);(95.04968984,2.772677454);(97.06533991,0.9559487359);(105.0704253,3.552334149);(107.0496898,2.651366534);(123.08099,69.75583633)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.6909188953);(29.03912516,0.6240076271);(41.03912516,1.655582494);(43.05477522,1.258296538);(45.07042529,0.1006993683);(51.0234751,12.8483705);(53.03912516,7.096872086);(55.01838972,0.8378001152);(55.05477522,3.563808003);(57.03403978,0.305655494);(65.03912516,5.155442481);(67.05477522,1.394484065);(69.03403978,0.2093706811);(69.07042529,1.085521783);(73.06533991,0.103398641);(75.0234751,0.6220018793);(77.03912516,13.06644859);(79.01838972,2.205257346);(79.05477522,5.541239);(81.03403978,1.375475939);(81.07042529,2.573840737);(83.04968984,0.8075888509);(89.03912516,1.495923714);(91.05477522,5.394201154);(93.03403978,0.1923595299);(93.07042529,7.8976269);(95.04968984,1.24226663);(97.06533991,0.7827427106);(105.0704253,10.47971733);(107.0496898,6.100122645);(123.08099,3.292958275)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0158377769);(17.00273965,0.1518720715);(27.0234751,0.0053568179);(39.0234751,0.0340462969);(41.00273965,0.0736770713);(41.03912516,0.0220683018);(43.01838972,0.0131189406);(43.05477522,0.0109068157);(51.0234751,0.0072620879);(53.00273965,0.0104605618);(53.03912516,0.0283319936);(55.01838972,0.0044061062);(63.0234751,0.0119603308);(65.03912516,0.0148921278);(67.01838972,0.0496655524);(67.05477522,0.0220195054);(69.03403978,0.0211577839);(75.0234751,0.0075502677);(77.00273965,0.004914181);(77.03912516,0.0184075083);(79.01838972,0.0340462969);(79.05477522,0.0420337375);(81.03403978,0.0220683018);(89.03912516,0.0869669778);(91.01838972,0.0068605423);(91.05477522,0.1790648888);(93.03403978,0.3568337368);(95.04968984,0.1008328357);(103.0547752,0.7829857618);(105.0340398,0.2258750003);(121.0653399,97.63451982)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.0917480104);(17.00273965,0.1361632231);(27.0234751,0.0471696509);(39.0234751,0.0734655025);(41.00273965,0.0883913265);(41.03912516,0.1687203687);(43.01838972,0.0143815061);(43.05477522,0.0510678797);(49.00782503,0.0173338005);(51.0234751,0.0571420974);(53.00273965,0.0558097671);(53.03912516,0.1653987272);(55.01838972,0.0440576618);(63.0234751,0.1880493888);(65.03912516,0.1402326472);(67.01838972,0.0837345922);(67.05477522,0.1717060396);(75.0234751,0.2112580371);(77.00273965,0.0300086178);(77.03912516,0.3818417335);(79.01838972,0.0734655025);(79.05477522,0.6685745005);(81.03403978,0.1687203687);(89.03912516,1.025452658);(91.01838972,0.0811371951);(91.05477522,0.6993667307);(93.03403978,1.867817926);(95.04968984,0.4023440712);(103.0547752,1.833417783);(105.0340398,1.197194047);(121.0653399,89.76482864)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2526775192);(17.00273965,0.4876154233);(27.0234751,0.6070927975);(39.0234751,0.2771456051);(41.00273965,2.853233251);(41.03912516,0.5812691591);(43.01838972,0.2294921486);(43.05477522,0.551035981);(49.00782503,1.273478153);(51.0234751,1.830331645);(53.03912516,2.660881195);(55.01838972,0.3011072815);(63.0234751,3.079527878);(65.03912516,1.296857631);(67.01838972,1.387287319);(67.05477522,1.115744442);(69.03403978,0.3911952861);(75.0234751,2.6398302);(77.00273965,1.215210867);(77.03912516,3.208462592);(79.01838972,0.2771456051);(79.05477522,4.667310071);(81.03403978,0.5812691591);(89.03912516,5.79695048);(91.01838972,0.6439918974);(91.05477522,6.595162769);(93.03403978,8.617837794);(95.04968984,2.549206178);(103.0547752,6.409634467);(105.0340398,11.76665895);(121.0653399,25.85535626)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(65.03858,5.93);(65.03858,5.93);(79.05423,15.71);(79.05423,15.71);(79.05423,15.71);(93.06988,8.52);(95.08553,9.41);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0);(123.08044,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,10.27);(65.03858,100.0);(65.03858,100.0);(67.05423,15.65);(79.05423,78.09);(79.05423,78.09);(79.05423,78.09);(93.06988,80.04);(95.04914,10.53);(95.04914,10.53);(95.04914,10.53);(95.04914,10.53);(95.08553,59.28);(123.08044,31.94);(123.08044,31.94);(123.08044,31.94);(123.08044,31.94)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,41.01);(51.02293,49.3);(53.03858,16.19);(63.02293,16.29);(65.03858,62.87);(65.03858,62.87);(67.05423,14.46);(77.03858,44.98);(77.03858,44.98);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(93.06988,12.29);(105.06988,13.28);(105.06988,13.28);(105.06988,13.28);(105.06988,13.28);(121.06479,25.29);(121.06479,25.29)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,9.4);(51.02402,4.93);(93.03459,15.85);(93.03459,15.85);(93.03459,15.85);(93.03459,15.85);(105.03459,3.57);(105.03459,3.57);(105.03459,3.57);(105.03459,3.57);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,9.47);(43.01894,5.2);(51.02402,15.24);(63.02402,13.17);(65.03967,15.64);(77.03967,11.54);(77.03967,11.54);(77.03967,11.54);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(101.03967,5.12);(119.05024,23.19);(119.05024,23.19);(119.05024,23.19);(119.05024,23.19)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Genistein	Chickpea	Pulses and beans		Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Genistein	Red clover	Pulses and beans	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	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
	Quercetin		4-Ethylphenol	human	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₁₀O	122.073164942		Publications
	Genistein		4-Ethylphenol	human	urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₁₀O	122.073164942	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 4-Ethylphenol

Identification

Structure for 4-Ethylphenol

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism