metabolite

Showing entry for Isopropylbenzoic acid (p-)

Identification

PhytoHub ID
PHUB000986
Name
Isopropylbenzoic acid (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
4-(propan-2-yl)benzoic acid
InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
SMILES
CC(C)C1=CC=C(C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.77e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
2.86
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
47.505
Polarizability
18.076735656058943
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.234588373675136
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical
Perillyl aldehydeTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

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
["Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes"]
External Descriptor Annotations
["cumic acid"]
Substituent Names
["Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,0.500501);(86.0,0.4004);(87.0,0.600601);(88.0,0.900901);(89.0,6.606607);(90.0,4.404404);(91.0,61.561562);(92.0,4.704705);(93.0,2.602603);(94.0,0.3003);(95.0,0.500501);(96.0,2.802803);(97.0,0.2002);(98.0,0.2002);(99.0,0.1001);(100.0,0.1001);(101.0,3.303303);(102.0,10.810811);(103.0,57.057057);(104.0,30.03003);(105.0,17.017017);(106.0,1.301301);(107.0,0.700701);(108.0,0.2002);(109.0,0.4004);(110.0,0.1001);(111.0,0.1001);(113.0,0.2002);(114.0,0.3003);(115.0,12.312312);(116.0,2.502503);(117.0,8.608609);(118.0,5.005005);(119.0,16.016016);(120.0,1.701702);(121.0,0.900901);(122.0,0.1001);(123.0,0.1001);(128.0,0.1001);(129.0,1.201201);(130.0,0.4004);(131.0,13.213213);(132.0,8.408408);(133.0,2.002002);(134.0,1.101101);(135.0,6.806807);(136.0,0.900901);(137.0,0.4004);(143.0,0.2002);(144.0,0.1001);(145.0,2.702703);(146.0,0.900901);(147.0,100.0);(148.0,11.511512);(149.0,2.002002);(150.0,0.4004);(151.0,0.3003);(159.0,0.500501);(160.0,0.1001);(161.0,3.703704);(162.0,2.702703);(163.0,1.301301);(164.0,0.3003);(165.0,0.2002);(175.0,0.900901);(176.0,0.600601);(177.0,84.684685);(178.0,14.814815);(179.0,12.612613);(180.0,1.701702);(181.0,0.4004);(191.0,0.1001);(192.0,0.4004);(193.0,12.112112);(194.0,2.002002);(195.0,0.600601);(196.0,0.1001);(205.0,0.800801);(206.0,0.800801);(207.0,0.4004);(208.0,0.1001);(219.0,0.4004);(220.0,0.500501);(221.0,88.788789);(222.0,16.516517);(223.0,4.904905);(224.0,0.600601);(235.0,1.501502);(236.0,9.309309);(237.0,1.801802);(238.0,0.500501)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,0.500501);(86.0,0.4004);(87.0,0.600601);(88.0,0.900901);(89.0,6.606607);(90.0,4.404404);(91.0,61.561562);(92.0,4.704705);(93.0,2.602603);(94.0,0.3003);(95.0,0.500501);(96.0,2.802803);(97.0,0.2002);(98.0,0.2002);(99.0,0.1001);(100.0,0.1001);(101.0,3.303303);(102.0,10.810811);(103.0,57.057057);(104.0,30.03003);(105.0,17.017017);(106.0,1.301301);(107.0,0.700701);(108.0,0.2002);(109.0,0.4004);(110.0,0.1001);(111.0,0.1001);(113.0,0.2002);(114.0,0.3003);(115.0,12.312312);(116.0,2.502503);(117.0,8.608609);(118.0,5.005005);(119.0,16.016016);(120.0,1.701702);(121.0,0.900901);(122.0,0.1001);(123.0,0.1001);(128.0,0.1001);(129.0,1.201201);(130.0,0.4004);(131.0,13.213213);(132.0,8.408408);(133.0,2.002002);(134.0,1.101101);(135.0,6.806807);(136.0,0.900901);(137.0,0.4004);(143.0,0.2002);(144.0,0.1001);(145.0,2.702703);(146.0,0.900901);(147.0,100.0);(148.0,11.511512);(149.0,2.002002);(150.0,0.4004);(151.0,0.3003);(159.0,0.500501);(160.0,0.1001);(161.0,3.703704);(162.0,2.702703);(163.0,1.301301);(164.0,0.3003);(165.0,0.2002);(175.0,0.900901);(176.0,0.600601);(177.0,84.684685);(178.0,14.814815);(179.0,12.612613);(180.0,1.701702);(181.0,0.4004);(191.0,0.1001);(192.0,0.4004);(193.0,12.112112);(194.0,2.002002);(195.0,0.600601);(196.0,0.1001);(205.0,0.800801);(206.0,0.800801);(207.0,0.4004);(208.0,0.1001);(219.0,0.4004);(220.0,0.500501);(221.0,88.788789);(222.0,16.516517);(223.0,4.904905);(224.0,0.600601);(235.0,1.501502);(236.0,9.309309);(237.0,1.801802);(238.0,0.500501)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.46435036);(27.02292522,1.216157181);(39.02292522,1.466618097);(43.05422362,2.753356402);(44.99710422,3.20383124);(65.03857442,1.499960682);(77.03857442,1.515998832);(79.05422362,2.310791982);(81.06987282,2.141477356);(91.05422362,1.643568103);(101.0385744,2.606159569);(103.0542236,5.907395274);(105.0334885,1.403514487);(105.0698728,9.112241185);(107.0127534,1.817230201);(109.0284026,1.091411777);(116.0620482,2.068015976);(117.0698728,4.299051612);(118.0776974,4.235646563);(119.085522,3.317630164);(120.0933466,5.005354455);(122.0362272,2.078136147);(131.0491377,4.366518969);(136.0518764,1.038354469);(146.0726115,4.544899146);(147.0804361,4.323670918);(148.0518764,2.778547174);(149.059701,11.38275547);(150.0631011,1.17066244);(163.0753502,2.036019063);(164.0831748,6.200674711)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.559932845);(43.05422362,1.093090948);(57.01550142,1.062379254);(59.03115062,1.658187737);(71.03115062,1.094314588);(73.04679982,11.5530334);(74.04796012,0.9885495863);(75.02606472,1.87993024);(75.06244902,1.298110673);(79.05422362,1.554186299);(89.04171392,4.100627513);(91.05422362,0.9447088204);(93.06987282,0.9968702837);(95.08552202,0.9973534904);(103.0542236,1.358313304);(105.0334885,1.130921073);(105.0698728,3.569487663);(119.085522,1.896365411);(120.0933466,1.001453528);(131.0491377,1.417682853);(147.0804361,5.18133517);(149.059701,1.197674222);(163.0753502,1.801442161);(164.0831748,1.007967322);(165.0909994,1.123051179);(179.0522772,1.440885148);(193.0679264,0.9617168704);(220.0914002,1.640899935);(221.0992248,8.561216992);(222.1016046,1.611747324);(236.1226986,1.453046508)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.167740911);(27.02292522,0.973987656);(43.05422362,2.069371374);(44.99710422,1.471013521);(65.03857442,1.187640553);(77.03857442,1.273597517);(79.05422362,1.777360279);(81.06987282,1.62237224);(91.05422362,1.25917692);(101.0385744,1.353781005);(103.0542236,2.715023928);(105.0334885,1.071903082);(105.0698728,5.005375551);(107.0127534,1.400290338);(109.0284026,0.8202847569);(116.0620482,0.9913769909);(117.0698728,2.060795249);(118.0776974,1.750452152);(119.085522,2.121828435);(120.0933466,2.362456643);(122.0362272,1.566331156);(123.0440518,0.9771971329);(131.0491377,3.397930218);(136.0518764,0.780407873);(146.0726115,3.433495489);(147.0804361,3.374712185);(148.0518764,2.306335381);(149.059701,9.210757142);(150.0631011,0.9472827083);(163.0753502,1.530233994);(164.0831748,4.911337146)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.167740911);(27.02292522,0.973987656);(43.05422362,2.069371374);(44.99710422,1.471013521);(65.03857442,1.187640553);(77.03857442,1.273597517);(79.05422362,1.777360279);(81.06987282,1.62237224);(91.05422362,1.25917692);(101.0385744,1.353781005);(103.0542236,2.715023928);(105.0334885,1.071903082);(105.0698728,5.005375551);(107.0127534,1.400290338);(109.0284026,0.8202847569);(116.0620482,0.9913769909);(117.0698728,2.060795249);(118.0776974,1.750452152);(119.085522,2.121828435);(120.0933466,2.362456643);(122.0362272,1.566331156);(123.0440518,0.9771971329);(131.0491377,3.397930218);(136.0518764,0.780407873);(146.0726115,3.433495489);(147.0804361,3.374712185);(148.0518764,2.306335381);(149.059701,9.210757142);(150.0631011,0.9472827083);(163.0753502,1.530233994);(164.0831748,4.911337146)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(58.8,0.109942);(118.9,4.413381);(163.1,100.0);(164.0,0.376944)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(59.2,0.635838);(107.0,0.346821);(119.0,100.0);(135.1,0.867052);(163.1,45.491329)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(35.3,2.234637);(37.3,2.793296);(93.1,3.910615);(107.1,4.469274);(119.3,100.0);(134.3,2.793296);(135.3,5.586592);(162.5,6.703911)
LC-MS/MSLC-ESI-QQnegativeNot AvailableView Spectrum(34.8,100.0)
LC-MS/MSLC-ESI-QNegativehighView Spectrum(93.033,0.022);(119.049,0.049);(162.838,1.0);(162.902,0.02);(163.076,0.932)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(93.1,0.03903904);(107.1,0.04504505);(119.3,1.0);(134.3,0.02802803);(135.3,0.05605606);(162.5,0.06706707)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(59.2,0.00600601);(107.0,0.003003);(119.0,1.0);(135.1,0.00900901);(163.1,0.45445445)
LC-MS/MSLC-ESI-QNegativemediumView Spectrum(93.1,0.039);(107.1,0.045);(119.3,1.0);(134.3,0.028);(135.3,0.056);(162.5,0.067)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.0825669592);(43.05477522,0.0808719294);(51.0234751,0.0168052739);(57.07042529,0.0958161707);(67.05477522,0.1059636904);(69.07042529,0.0752391979);(79.05477522,0.2651232279);(81.03403978,0.0099346555);(81.07042529,0.0289407423);(91.01838972,0.0167944102);(93.07042529,0.0746020614);(95.08607535,0.0136219243);(97.0289544,0.0620874583);(99.04460446,0.0168233959);(103.0547752,0.088684212);(105.0704253,0.1451853641);(107.0496898,0.2876436418);(109.0289544,0.0536793076);(119.0496898,0.01582218);(119.0860754,15.37525692);(121.0653399,0.0153389566);(121.1017254,2.19638762);(123.0446045,3.439610083);(125.0602545,0.1338471305);(131.0496898,0.1480616029);(135.0446045,0.0163858905);(137.0602545,0.0311237891);(139.0759046,0.0198498449);(147.08099,37.30827285);(149.0602545,0.17218196);(165.0915547,39.60747755)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.6991211103);(43.01838972,0.0478917961);(43.05477522,0.7634676067);(51.0234751,0.1114497912);(53.03912516,0.0491831022);(57.07042529,0.3021722774);(65.03912516,0.0470448565);(67.01838972,0.0497649608);(67.05477522,0.2896260684);(69.07042529,0.133163685);(79.05477522,3.565401107);(81.07042529,0.1940916109);(91.01838972,0.1525121308);(91.05477522,0.1483277285);(93.07042529,1.019278716);(95.08607535,0.1229582804);(97.0289544,0.0650980176);(103.0547752,0.5038292093);(105.0704253,0.6769088218);(107.0496898,4.089608722);(109.0289544,0.1069439277);(119.0496898,0.1913603318);(119.0860754,26.84288645);(121.0653399,0.0849651036);(121.1017254,4.481214202);(123.0446045,3.180445239);(125.0602545,0.2296758429);(131.0496898,0.638682228);(147.08099,37.7403899);(149.0602545,0.1935887002);(165.0915547,13.27894848)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,2.16019555);(43.01838972,0.4372015475);(43.05477522,0.4943770469);(51.0234751,3.168989526);(53.03912516,1.213998362);(57.07042529,1.387398603);(65.03912516,1.062995639);(67.05477522,3.618222767);(69.07042529,1.617512857);(77.03912516,0.587630384);(79.05477522,1.04961234);(81.03403978,0.4357572995);(81.07042529,1.519051556);(89.03912516,0.4396756376);(91.01838972,1.001528123);(91.05477522,1.112881481);(93.07042529,10.83449597);(95.08607535,1.164929638);(103.0547752,10.3347429);(105.0704253,9.308209067);(107.0496898,0.4020200445);(119.0496898,0.6092378886);(119.0860754,18.48264798);(121.0653399,0.7226402705);(121.1017254,4.045068066);(123.0446045,0.2254313003);(131.0496898,6.699881332);(135.0446045,0.2654218298);(147.08099,14.78968969);(149.0602545,0.2744184112);(165.0915547,0.5341368984)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.000930828);(41.03912516,0.00209821);(44.99765427,0.1314892987);(51.0234751,0.001701019);(55.05477522,0.0165381236);(59.01330434,0.0298506092);(63.0234751,0.0020584552);(65.00273965,0.0016585835);(65.03912516,0.0069902627);(67.05477522,0.0535090273);(68.99765427,0.0255969729);(71.01330434,0.0114100597);(77.03912516,0.0370992587);(79.05477522,0.0168980165);(83.01330434,0.0059292109);(91.05477522,0.0047924805);(93.07042529,0.0217650547);(95.01330434,0.0468835696);(101.0391252,0.0037849991);(103.0547752,0.1575747676);(105.0340398,0.0040106858);(117.0704253,0.6163417977);(119.0860754,27.19119213);(121.0289544,0.1232872416);(123.0446045,0.0082153614);(129.0340398,0.01531818);(135.0446045,0.0098290587);(137.0602545,0.0505998378);(145.0653399,5.356652144);(147.0446045,0.0599518557);(163.0759046,65.9860429)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.03912516,0.0167874561);(44.99765427,0.379559934);(51.0234751,0.0107658338);(55.05477522,0.0826820625);(59.01330434,0.0095772068);(63.0234751,0.021084008);(65.00273965,0.0131910296);(65.03912516,0.018753911);(67.05477522,0.074998142);(68.99765427,0.0198144425);(71.01330434,0.0108437935);(77.03912516,1.287792256);(79.05477522,0.2033357459);(83.01330434,0.0300908636);(89.03912516,0.0231234491);(91.05477522,0.1690442713);(93.07042529,0.2861201745);(95.01330434,0.0442240178);(101.0391252,0.0141683158);(103.0547752,0.6664099369);(105.0340398,0.1371905127);(117.0704253,2.645201831);(119.0860754,52.56177091);(121.0289544,0.5499021528);(123.0446045,0.0262567122);(129.0340398,0.0161632655);(135.0446045,0.0618131821);(137.0602545,0.0720654514);(145.0653399,7.465318555);(147.0446045,0.0957310722);(163.0759046,32.98621951)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,0.2542835352);(41.03912516,0.1932546603);(44.99765427,6.324376437);(51.0234751,0.7731717186);(55.05477522,0.2088628805);(59.01330434,0.2321091795);(63.0234751,0.4796048246);(65.00273965,0.4696375238);(67.05477522,1.175482913);(68.99765427,0.7612044051);(71.01330434,0.1926360664);(75.0234751,0.198504893);(77.03912516,5.907595757);(79.05477522,0.3634384202);(89.03912516,0.3884438016);(91.05477522,3.380047613);(93.07042529,4.975358649);(95.01330434,0.2133356457);(101.0391252,1.76610408);(103.0547752,17.82999763);(105.0340398,0.4790479939);(117.0704253,4.978411414);(119.0860754,31.70281996);(121.0289544,1.277059685);(123.0446045,0.2848767679);(129.0340398,1.8628706);(135.0446045,0.2141139034);(137.0602545,0.446901071);(145.0653399,5.777193643);(147.0446045,1.832585165);(163.0759046,5.056669162)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(79.05423,22.64);(79.05423,22.64);(79.05423,22.64);(105.06988,24.3);(105.06988,24.3);(105.06988,24.3);(119.08553,51.92);(119.08553,51.92);(119.08553,51.92);(119.08553,51.92);(121.10118,62.94);(121.10118,62.94);(121.10118,62.94);(121.10118,62.94);(147.08044,25.79);(147.08044,25.79);(147.08044,25.79);(147.08044,25.79);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(43.05423,28.22);(79.05423,33.37);(79.05423,33.37);(79.05423,33.37);(91.05423,18.42);(91.05423,18.42);(105.03349,52.95);(107.04914,29.27);(117.06988,18.84);(117.06988,18.84);(117.06988,18.84);(117.06988,18.84);(119.08553,100.0);(119.08553,100.0);(119.08553,100.0);(119.08553,100.0);(121.10118,17.68);(121.10118,17.68);(121.10118,17.68);(121.10118,17.68);(123.04406,22.09);(123.04406,22.09);(123.04406,22.09);(123.04406,22.09);(125.05971,16.53);(125.05971,16.53);(125.05971,16.53);(125.05971,16.53);(147.08044,37.77);(147.08044,37.77);(147.08044,37.77);(147.08044,37.77);(165.09101,32.74);(165.09101,32.74);(165.09101,32.74);(165.09101,32.74)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,17.52);(41.03858,17.04);(51.02293,35.91);(63.02293,14.67);(67.05423,14.72);(75.02293,20.42);(77.03858,58.86);(79.05423,48.16);(79.05423,48.16);(79.05423,48.16);(89.03858,22.93);(91.05423,100.0);(91.05423,100.0);(93.06988,72.12);(93.06988,72.12);(101.03858,16.84);(103.05423,44.52);(103.05423,44.52);(103.05423,44.52);(105.06988,35.01);(105.06988,35.01);(105.06988,35.01);(117.06988,75.44);(117.06988,75.44);(117.06988,75.44);(117.06988,75.44);(119.08553,51.45);(119.08553,51.45);(119.08553,51.45);(119.08553,51.45);(147.08044,19.21);(147.08044,19.21);(147.08044,19.21);(147.08044,19.21)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(117.07097,35.07);(117.07097,35.07);(119.08662,88.85);(119.08662,88.85);(119.08662,88.85);(119.08662,88.85);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(44.9982,24.79);(51.02402,15.03);(63.02402,11.77);(67.05532,10.86);(77.03967,100.0);(103.05532,90.29);(103.05532,90.29);(103.05532,90.29);(119.08662,25.19);(119.08662,25.19);(119.08662,25.19);(119.08662,25.19)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
CuminaldehydeCuminHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow
Perillyl aldehydeMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cuminaldehyde Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Perillyl aldehyde Isopropylbenzoic acid (p-)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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