PhytoHub: Showing entry for Phenethyl alcohol

Phenethyl alcohol

Identification

PhytoHub ID

PHUB000628

Name

Phenethyl alcohol

Systematic Name

Not Available

Synonyms

Benzyl alcohol
beta-Hydroxyethylbenzene

CAS Number

Not Available

Average Mass

122.167

Monoisotopic Mass

122.073164942

Chemical Formula

C₈H₁₀O

IUPAC Name

2-phenylethan-1-ol

InChI Key

WRMNZCZEMHIOCP-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

SMILES

OCCC1=CC=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.13e+01 g/l
LogS (ALOGPS): -1.03
LogP (ALOGPS): 1.51
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 20.23
Refractivity: 37.6289
Polarizability: 13.86770408624056
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.4130330705294574
pKa (strongest acidic): 15.88195457126324
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 49000
PubChem: 6054
Chemistry Dashboard: DTXSID9026342
KNApSAcK: C00002663
MetaboLights: MTBLC49000
PeakForestCompound: 000489

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: Not Available
Direct Parent Name: Benzene and substituted derivatives
Alternative Parent Names: ["Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations: ["a small molecule", "benzenes", "primary alcohol"]
Substituent Names: ["Alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.83);(28.0,2.57);(31.0,4.86);(39.0,8.62);(41.0,2.57);(50.0,2.29);(51.0,6.32);(52.0,1.37);(63.0,3.48);(65.0,17.42);(77.0,4.12);(78.0,3.67);(89.0,1.83);(91.0,99.99);(92.0,61.87);(93.0,4.12);(103.0,1.83);(104.0,1.28);(122.0,21.72);(123.0,1.65)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,2.56);(29.0,1.36);(31.0,5.02);(38.0,1.58);(39.0,10.71);(40.0,1.15);(41.0,2.63);(50.0,3.49);(51.0,7.55);(52.0,2.08);(53.0,1.0);(62.0,1.84);(63.0,5.12);(64.0,1.38);(65.0,17.8);(66.0,1.26);(74.0,1.05);(77.0,5.28);(78.0,4.3);(79.0,1.18);(89.0,3.23);(90.0,1.09);(91.0,99.99);(92.0,59.29);(93.0,4.59);(103.0,2.87);(104.0,2.59);(122.0,28.6);(123.0,2.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,2.19);(27.0,2.29);(29.0,2.55);(31.0,8.29);(38.0,1.59);(39.0,10.56);(41.0,2.2);(43.0,1.07);(50.0,4.0);(51.0,8.27);(52.0,2.03);(62.0,1.93);(63.0,6.31);(64.0,1.55);(65.0,18.24);(66.0,1.12);(77.0,5.4);(78.0,4.34);(89.0,2.92);(90.0,1.63);(91.0,99.99);(92.0,55.28);(93.0,4.08);(103.0,2.22);(104.0,2.25);(122.0,23.48);(123.0,1.78)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.83);(28.0,2.57);(31.0,4.86);(39.0,8.62);(41.0,2.57);(50.0,2.29);(51.0,6.32);(52.0,1.37);(63.0,3.48);(65.0,17.42);(77.0,4.12);(78.0,3.67);(89.0,1.83);(91.0,99.99);(92.0,61.87);(93.0,4.12);(103.0,1.83);(104.0,1.28);(122.0,21.72);(123.0,1.65)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,2.56);(29.0,1.36);(31.0,5.02);(38.0,1.58);(39.0,10.71);(40.0,1.15);(41.0,2.63);(50.0,3.49);(51.0,7.55);(52.0,2.08);(53.0,1.0);(62.0,1.84);(63.0,5.12);(64.0,1.38);(65.0,17.8);(66.0,1.26);(74.0,1.05);(77.0,5.28);(78.0,4.3);(79.0,1.18);(89.0,3.23);(90.0,1.09);(91.0,99.99);(92.0,59.29);(93.0,4.59);(103.0,2.87);(104.0,2.59);(122.0,28.6);(123.0,2.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,2.19);(27.0,2.29);(29.0,2.55);(31.0,8.29);(38.0,1.59);(39.0,10.56);(41.0,2.2);(43.0,1.07);(50.0,4.0);(51.0,8.27);(52.0,2.03);(62.0,1.93);(63.0,6.31);(64.0,1.55);(65.0,18.24);(66.0,1.12);(77.0,5.4);(78.0,4.34);(89.0,2.92);(90.0,1.63);(91.0,99.99);(92.0,55.28);(93.0,4.08);(103.0,2.22);(104.0,2.25);(122.0,23.48);(123.0,1.78)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.738367007);(27.02292522,1.589315442);(29.00219012,0.8033989609);(31.01783932,3.588771514);(39.02292522,1.949113257);(41.03857442,0.9710861932);(49.00727602,2.085721313);(51.02292522,2.026949631);(63.02292522,3.426462907);(65.03857442,2.590687238);(75.02292522,0.9377588817);(78.04639902,2.35181699);(79.05422362,0.8591185058);(80.02566392,0.9517768742);(80.06204822,0.8185422445);(81.03348852,1.912148635);(83.04913772,1.54893206);(90.04639902,4.7291953);(91.05422362,25.85161881);(92.05761766,2.052814337);(92.06204822,7.180623919);(93.03348852,0.9699872698);(93.06987282,4.684065073);(94.04131312,0.873010277);(94.07769742,1.548943233);(104.0620482,6.14812801);(105.0698728,4.071002256);(106.0413131,1.117618478);(107.0491377,2.29145623);(121.0647869,1.884681314);(122.0726115,6.446887841)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(31.01783932,1.121648157);(57.01550142,0.8198350164);(59.03115062,1.849876799);(63.02292522,0.8841497679);(71.03115062,1.979608509);(73.01041552,1.300673531);(73.04679982,11.0714628);(74.04796012,0.9473434024);(74.05462442,1.45890195);(75.02606472,3.727843057);(75.06244902,2.161688463);(78.04639902,1.102597329);(89.04171392,4.388485104);(90.04639902,1.177966878);(90.04953852,1.481172778);(91.05422362,11.54806113);(91.05736312,2.624212218);(92.05761766,0.9170035202);(92.06204822,1.802632127);(93.06987282,1.886757777);(103.0573631,5.790138248);(104.0620482,0.9569527379);(105.0698728,3.172011646);(121.0647869,2.014176428);(122.0726115,1.080534195);(123.0804361,0.9999547369);(151.0573631,0.8391354337);(153.0730123,0.8653168025);(179.0886615,5.830363212);(180.0908978,0.9631683736);(194.1121353,1.492110593)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,0.7187577324);(31.01783932,4.601167683);(39.02292522,0.6889947553);(43.01783932,0.5416917283);(51.02292522,0.6591943434);(63.02292522,1.018414418);(65.03857442,0.7786000633);(78.04639902,1.737462798);(79.05422362,0.6346949824);(80.02566392,0.703148637);(80.06204822,0.6047182688);(81.03348852,1.409333897);(82.04131312,0.5633735619);(83.04913772,1.144311757);(90.04639902,4.283857893);(91.05422362,27.87560793);(92.05761766,2.213534403);(92.06204822,5.957271467);(93.03348852,0.7166020159);(93.06987282,4.908315446);(94.04131312,0.6449578709);(94.07769742,1.746103839);(104.0620482,4.542081183);(105.0698728,3.007553309);(106.0413131,0.8256682114);(107.0491377,1.692869798);(120.0569623,0.7473773363);(121.0647869,0.9114933909);(122.0726115,4.547212361)
LC-MS/MS	QTOF	positive	low	View Spectrum	(54.02,0.7);(64.02,21.53);(69.07,0.67);(77.04,5.7);(79.05,4.58);(103.05,3.65);(105.07,63.16)
LC-MS/MS	QTOF	positive	low	View Spectrum	(64.02,13.77);(77.04,6.59);(79.05,6.57);(103.05,4.16);(105.07,68.9)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,0.72);(64.02,6.71);(77.04,9.88);(79.05,7.43);(103.05,5.65);(105.07,69.61)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,1.62);(64.02,2.0);(77.04,18.02);(79.05,13.88);(103.05,8.97);(105.07,55.51)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,4.46);(51.04,0.92);(64.02,0.43);(77.04,32.57);(79.05,20.1);(103.05,13.41);(105.07,28.12)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,5.53);(77.04,41.6);(78.05,0.48);(79.05,19.2);(103.05,13.38);(105.07,19.81)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,10.36);(77.04,50.78);(79.05,17.35);(103.05,11.47);(105.07,10.03)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,16.12);(77.04,55.69);(78.04,0.61);(79.05,15.21);(103.05,7.95);(105.07,4.41)
LC-MS/MS	QTOF	positive	low	View Spectrum	(51.02,23.77);(65.04,0.62);(77.04,55.38);(78.05,0.59);(79.05,10.62);(103.05,6.03);(105.07,2.99)
LC-MS/MS	QTOF	positive	low	View Spectrum	(50.02,1.01);(51.02,28.44);(77.04,56.01);(79.06,7.83);(103.05,4.83);(105.07,1.88)
LC-MS/MS	QTOF	positive	low	View Spectrum	(50.02,1.06);(51.02,37.99);(53.04,0.84);(65.04,0.71);(77.04,49.3);(78.05,0.59);(79.05,5.5);(103.05,3.33);(105.07,0.68)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,0.62);(50.02,2.34);(51.02,47.21);(53.04,0.8);(65.04,0.76);(75.02,0.58);(77.04,41.61);(78.05,0.58);(79.05,3.75);(103.05,1.74)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,1.3);(50.02,3.74);(51.02,51.86);(53.04,0.81);(65.04,0.72);(77.04,35.22);(78.05,0.76);(79.05,3.49);(103.05,2.1)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,1.72);(50.02,7.05);(51.02,61.12);(53.04,0.81);(63.02,0.72);(75.02,0.73);(77.04,24.86);(78.05,0.71);(79.06,1.44);(103.05,0.86)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,1.61);(50.02,11.44);(51.02,66.97);(52.03,1.06);(53.04,0.7);(63.02,1.05);(74.02,1.53);(75.02,1.14);(77.04,13.63);(78.05,0.87)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.109863076);(27.0234751,0.0398431957);(31.01838972,0.063143324);(41.03912516,0.13945346);(43.01838972,0.1095270025);(45.03403978,0.4076656906);(51.0234751,0.1290882922);(53.03912516,0.1125976707);(55.01838972,0.0286591894);(55.05477522,0.0312364038);(57.03403978,0.0619216952);(59.04968984,0.0652357274);(65.03912516,0.0921303596);(67.01838972,0.0636109233);(67.05477522,0.0877941747);(69.03403978,0.0739744933);(71.04968984,0.0623717313);(77.03912516,0.0307367661);(79.01838972,0.0219420546);(79.05477522,2.011073433);(81.03403978,0.0292817904);(81.07042529,0.1388655025);(83.04968984,0.1077768502);(89.03912516,0.0830476801);(93.03403978,0.060531556);(93.07042529,0.9949438842);(95.04968984,0.0809035633);(97.06533991,0.086821839);(105.0704253,48.25459396);(107.0496898,0.209815028);(123.08099,46.21154968)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.1483871443);(27.0234751,0.3710023053);(31.01838972,0.3263355735);(41.03912516,0.3408923103);(43.01838972,0.8142180612);(45.03403978,3.525324896);(51.0234751,0.4457104656);(53.03912516,0.2715323999);(55.01838972,0.1571473618);(55.05477522,0.1181902944);(57.03403978,0.1762251283);(59.04968984,0.1360564765);(65.03912516,0.306301379);(67.05477522,0.2971185347);(69.03403978,0.1230038938);(71.04968984,0.0905420931);(75.0234751,0.4112601217);(77.03912516,0.8213353031);(79.01838972,0.1177409221);(79.05477522,2.278547477);(81.03403978,0.1315546728);(81.07042529,0.322984314);(83.04968984,0.251718197);(89.03912516,0.3065729095);(93.03403978,0.2174655913);(93.07042529,1.932376238);(95.04968984,0.4468055944);(97.06533991,0.3653528698);(105.0704253,60.97465773);(107.0496898,0.6069862612);(123.08099,23.16665348)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.1221741166);(27.0234751,1.191994135);(31.01838972,0.593059489);(41.03912516,1.89455022);(43.01838972,0.8885808706);(45.03403978,1.322012461);(51.0234751,5.385266204);(53.03912516,3.36776796);(55.01838972,0.6199306102);(55.05477522,1.449505097);(57.03403978,0.3754538469);(57.07042529,0.2398366227);(65.03912516,3.246865075);(67.01838972,1.347933718);(67.05477522,0.6879293023);(69.03403978,0.2029878553);(73.06533991,0.13876407);(75.0234751,1.471307548);(77.03912516,6.14930169);(79.01838972,0.2262827566);(79.05477522,15.69761114);(81.07042529,1.098593839);(83.04968984,0.4348740867);(89.03912516,5.4597979);(93.03403978,0.3081037041);(93.07042529,2.627970306);(95.04968984,0.3416641831);(97.06533991,0.2569978129);(105.0704253,41.85201634);(107.0496898,0.4611169284);(123.08099,0.5397501198)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,1.046292565);(29.00273965,0.1413601877);(39.0234751,0.014479813);(41.00273965,0.0056179479);(41.03912516,0.0033783764);(43.01838972,0.0456733234);(49.00782503,0.0073799793);(51.0234751,0.0527627335);(53.00273965,0.0036367011);(53.03912516,0.0115304227);(57.03403978,0.0134343717);(63.0234751,0.0038932442);(65.00273965,0.0026238901);(65.03912516,0.0351723753);(67.01838972,0.0069073261);(67.05477522,0.0080766591);(69.03403978,0.0463917402);(71.04968984,0.0115304227);(75.0234751,0.0053398331);(77.03912516,0.1369663967);(79.01838972,0.0049987395);(79.05477522,0.0098426292);(81.03403978,0.0217650327);(87.0234751,0.0020654318);(91.01838972,0.0100055736);(91.05477522,23.84400015);(93.03403978,0.0247249491);(95.04968984,0.1276849869);(103.0547752,9.342220896);(105.0340398,0.1043450056);(121.0653399,64.9058983)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,2.241133512);(25.00782503,0.0219670522);(29.00273965,0.3154828784);(39.0234751,0.1132865285);(41.00273965,0.1046763602);(41.03912516,0.024992507);(43.01838972,0.5752936874);(49.00782503,0.03094604);(51.0234751,0.0803516911);(53.00273965,0.0155107055);(53.03912516,0.0074608778);(57.03403978,0.061343417);(63.0234751,0.0422483538);(65.03912516,0.269524666);(67.01838972,0.0199210183);(67.05477522,0.0265834471);(69.03403978,0.0524226129);(75.0234751,0.0695157067);(77.00273965,0.008469586);(77.03912516,0.7852952993);(79.01838972,0.0188929429);(79.05477522,0.0401588067);(81.03403978,0.1071923767);(87.0234751,0.0121390935);(91.01838972,0.1081947791);(91.05477522,41.6708861);(93.03403978,0.1517206518);(95.04968984,0.2222857927);(103.0547752,16.45103621);(105.0340398,0.326283452);(121.0653399,36.02478385)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,1.783541868);(25.00782503,0.3712515128);(29.00273965,2.421900156);(39.0234751,0.6841782215);(41.00273965,6.295509053);(41.03912516,0.3492914909);(43.01838972,7.336415899);(49.00782503,0.7896434386);(51.0234751,1.438332097);(53.00273965,0.4328308692);(63.0234751,0.6833366644);(65.00273965,0.1372971726);(65.03912516,1.071038292);(67.01838972,0.1958715308);(67.05477522,0.2273935551);(69.03403978,0.3620704428);(73.00782503,0.1474409046);(75.0234751,1.486184675);(77.00273965,0.1393968985);(77.03912516,16.9907297);(79.01838972,0.6467446503);(79.05477522,1.836963397);(81.03403978,0.3131824193);(87.0234751,0.3994773466);(91.01838972,0.6484310073);(91.05477522,23.17688035);(93.03403978,1.090719872);(95.04968984,1.195533215);(103.0547752,19.07223869);(105.0340398,1.886492291);(121.0653399,6.389682322)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(91.05532,83.74);(91.05532,83.74);(91.05532,83.74);(91.05532,83.74);(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	(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(103.05532,36.66);(103.05532,36.66);(103.05532,36.66);(103.05532,36.66)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(77.03967,100.0);(77.03967,100.0);(91.05532,55.78);(91.05532,55.78);(91.05532,55.78);(91.05532,55.78);(103.05532,10.97);(103.05532,10.97);(103.05532,10.97);(103.05532,10.97)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(79.05423,36.64);(79.05423,36.64);(79.05423,36.64);(91.05423,60.02);(91.05423,60.02);(91.05423,60.02);(93.06988,11.63);(93.06988,11.63);(93.06988,11.63);(93.06988,11.63);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(123.08044,31.37);(123.08044,31.37);(123.08044,31.37);(123.08044,31.37)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(77.03858,23.78);(77.03858,23.78);(79.05423,33.51);(79.05423,33.51);(79.05423,33.51);(91.05423,45.2);(91.05423,45.2);(91.05423,45.2);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(53.03858,14.71);(65.03858,38.18);(65.03858,38.18);(77.03858,78.15);(77.03858,78.15);(79.05423,61.47);(79.05423,61.47);(79.05423,61.47);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(105.06988,25.49);(105.06988,25.49);(105.06988,25.49);(105.06988,25.49)

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

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