precursor

Showing entry for Cymene-p

Identification

PhytoHub ID
PHUB000039
Name
Cymene-p
Systematic Name
Not Available
Synonyms
  • Cymene
  • Dolcymen
  • Isopropyltoluene
CAS Number
Not Available
Average Mass
134.222
Monoisotopic Mass
134.109550451
Chemical Formula
C10H14
IUPAC Name
1-methyl-4-(propan-2-yl)benzene
InChI Key
HFPZCAJZSCWRBC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
SMILES
CC(C)C1=CC=C(C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.69e-02 g/l
LogS (ALOGPS)
-3.90
LogP (ALOGPS)
4.17
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
45.29
Polarizability
17.000334634237753
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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
["Aromatic hydrocarbons", "Cumenes", "Monocyclic monoterpenoids", "Phenylpropanes", "Toluenes", "Unsaturated hydrocarbons"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene", "toluenes"]
Substituent Names
["Aromatic homomonocyclic compound", "Aromatic hydrocarbon", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "P-cymene", "Phenylpropane", "Toluene", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,3.54);(39.0,7.72);(41.0,8.36);(50.0,1.6);(51.0,4.52);(52.0,1.4);(53.0,1.85);(55.0,1.69);(57.5,2.11);(58.0,2.03);(58.5,1.81);(62.0,1.02);(63.0,3.23);(64.0,1.35);(65.0,6.68);(77.0,6.63);(78.0,2.35);(79.0,2.68);(91.0,19.27);(92.0,2.15);(93.0,2.87);(102.0,1.1);(103.0,3.28);(104.0,2.57);(105.0,3.28);(115.0,4.86);(116.0,1.53);(117.0,8.63);(118.0,2.14);(119.0,99.99);(120.0,10.48);(134.0,26.06);(135.0,2.9)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,1.22);(27.0,3.43);(39.0,5.73);(41.0,5.24);(50.0,1.54);(51.0,3.5);(52.0,1.17);(53.0,1.36);(58.0,1.22);(59.0,1.12);(62.0,1.13);(63.0,3.12);(65.0,5.41);(77.0,6.0);(78.0,2.36);(79.0,2.11);(89.0,1.8);(91.0,19.65);(92.0,2.1);(93.0,2.02);(102.0,1.05);(103.0,3.71);(104.0,2.49);(105.0,2.84);(115.0,4.44);(116.0,1.34);(117.0,9.22);(118.0,1.79);(119.0,99.99);(120.0,10.04);(134.0,24.75);(135.0,2.42)
GC-MSEI-BpositiveNot AvailableView Spectrum(120.0,9.92);(134.0,33.05);(135.0,3.01)
GC-MSCI-BpositiveNot AvailableView Spectrum(90.0,1.21);(91.0,2.1);(93.0,99.99);(94.0,7.56);(105.0,1.71);(115.0,1.44);(119.0,32.37);(120.0,3.14);(121.0,50.05);(122.0,5.24);(133.0,47.37);(134.0,15.95);(135.0,74.85);(136.0,7.26);(163.0,1.21);(175.0,3.49)
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,3.54);(39.0,7.72);(41.0,8.36);(50.0,1.6);(51.0,4.52);(52.0,1.4);(53.0,1.85);(55.0,1.69);(57.5,2.11);(58.0,2.03);(58.5,1.81);(62.0,1.02);(63.0,3.23);(64.0,1.35);(65.0,6.68);(77.0,6.63);(78.0,2.35);(79.0,2.68);(91.0,19.27);(92.0,2.15);(93.0,2.87);(102.0,1.1);(103.0,3.28);(104.0,2.57);(105.0,3.28);(115.0,4.86);(116.0,1.53);(117.0,8.63);(118.0,2.14);(119.0,99.99);(120.0,10.48);(134.0,26.06);(135.0,2.9)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,1.22);(27.0,3.43);(39.0,5.73);(41.0,5.24);(50.0,1.54);(51.0,3.5);(52.0,1.17);(53.0,1.36);(58.0,1.22);(59.0,1.12);(62.0,1.13);(63.0,3.12);(65.0,5.41);(77.0,6.0);(78.0,2.36);(79.0,2.11);(89.0,1.8);(91.0,19.65);(92.0,2.1);(93.0,2.02);(102.0,1.05);(103.0,3.71);(104.0,2.49);(105.0,2.84);(115.0,4.44);(116.0,1.34);(117.0,9.22);(118.0,1.79);(119.0,99.99);(120.0,10.04);(134.0,24.75);(135.0,2.42)
GC-MSEI-BpositiveNot AvailableView Spectrum(120.0,9.92);(134.0,33.05);(135.0,3.01)
GC-MSCI-BpositiveNot AvailableView Spectrum(90.0,1.21);(91.0,2.1);(93.0,99.99);(94.0,7.56);(105.0,1.71);(115.0,1.44);(119.0,32.37);(120.0,3.14);(121.0,50.05);(122.0,5.24);(133.0,47.37);(134.0,15.95);(135.0,74.85);(136.0,7.26);(163.0,1.21);(175.0,3.49)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.511122424);(27.02292522,2.185956972);(39.02292522,1.513291029);(41.03857442,2.036902885);(42.04639902,1.03883752);(43.05422362,4.154807296);(49.00727602,0.989206268);(51.02292522,2.770462004);(53.03857442,1.368286186);(55.05422362,1.526574689);(65.03857442,1.6397414);(67.05422362,1.576147075);(77.03857442,2.44656533);(78.04639902,1.018076929);(79.05422362,3.312325151);(89.03857442,1.190890828);(90.04639902,1.706068299);(91.05422362,8.405474385);(92.06204822,3.661799676);(93.06987282,3.247493279);(94.07769742,1.238336697);(95.08552202,1.126056092);(103.0542236,1.909140369);(105.0698728,1.718525942);(107.085522,1.316324021);(118.0776974,3.583363962);(119.085522,24.814744);(120.0889245,2.540918056);(133.1011712,2.61588529);(134.1089958,10.62500579);(135.112405,1.211670153)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,0.917040385);(27.02292522,1.700365781);(39.02292522,1.360448042);(41.03857442,1.698838781);(42.04639902,0.8617715985);(43.05422362,3.338711356);(51.02292522,2.269222906);(53.03857442,1.123883905);(55.05422362,1.254045819);(65.03857442,1.333309189);(67.05422362,1.277723732);(77.03857442,2.325569413);(79.05422362,2.733953314);(89.03857442,0.9531481603);(90.04639902,1.415275418);(91.05422362,6.859125811);(92.06204822,3.004363797);(93.06987282,2.646948406);(94.07769742,1.027266896);(95.08552202,0.8997844929);(103.0542236,1.733590962);(105.0698728,1.425609703);(107.085522,1.091961576);(118.0776974,3.238387336);(119.085522,20.29649391);(120.0889245,2.078269591);(133.1011712,2.170017548);(134.1089958,8.809395628);(135.112405,1.004618911)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.1143049938);(43.05477522,0.1454787836);(51.0234751,0.0577481306);(53.03912516,0.0962342102);(55.05477522,0.1528581697);(57.07042529,0.1395960114);(59.08607535,0.0104706101);(65.03912516,0.0164918343);(67.05477522,0.1356544648);(69.07042529,0.1236842257);(75.0234751,0.001902362);(77.03912516,0.055534756);(79.05477522,0.1063336772);(81.07042529,0.0867288264);(83.08607535,0.1520385761);(85.10172542,0.0237247115);(89.03912516,0.0003835575);(91.05477522,0.0011660213);(93.07042529,6.585372714);(95.08607535,0.3851157176);(103.0547752,0.0025828277);(105.0704253,0.1330828922);(107.0860754,0.2777195154);(109.1017254,0.4890935338);(119.0860754,0.9127375374);(135.1173755,89.79396134)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.171174781);(43.05477522,2.360726159);(51.0234751,0.393284524);(53.03912516,0.3548459435);(55.05477522,0.2826600566);(57.07042529,0.5971675293);(59.08607535,0.2132837678);(65.03912516,0.1811182647);(67.05477522,0.6652465282);(69.07042529,0.3048907);(75.0234751,0.0198835827);(77.03912516,0.4223110191);(79.05477522,0.463269966);(81.07042529,0.2672126236);(83.08607535,0.2793922799);(85.10172542,0.1771468274);(89.03912516,0.0426128028);(91.05477522,0.0362596622);(93.07042529,11.56674294);(95.08607535,1.713936178);(103.0547752,0.0239426988);(105.0704253,0.8621002091);(107.0860754,1.380319259);(109.1017254,3.065755856);(119.0860754,2.423637069);(135.1173755,70.73107877)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,3.991290738);(43.05477522,1.658532989);(51.0234751,7.476867473);(53.03912516,4.625125574);(55.05477522,1.451392194);(57.07042529,2.476306535);(59.08607535,0.2022133047);(65.03912516,1.965616759);(67.05477522,5.734033498);(69.07042529,2.794711495);(75.0234751,0.1106237398);(77.03912516,3.892849017);(79.05477522,2.170031825);(81.07042529,0.7174285175);(83.08607535,0.9985665007);(85.10172542,0.2202542154);(89.03912516,1.285300448);(91.05477522,2.316222431);(93.07042529,8.405960033);(95.08607535,2.429903482);(103.0547752,4.959285667);(105.0704253,4.741940872);(107.0860754,3.851522285);(109.1017254,4.11808894);(119.0860754,16.84247396);(135.1173755,10.56345751)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(39.0234751,0.000525519);(41.03912516,0.0028295565);(49.00782503,0.0068447978);(51.0234751,0.0149029432);(53.03912516,0.0135892306);(55.05477522,0.0223026077);(57.07042529,0.0110226167);(65.03912516,0.0655275299);(67.05477522,0.0655276973);(75.0234751,0.0049631861);(77.03912516,0.0345614573);(79.05477522,0.014851909);(81.07042529,0.0135892306);(83.08607535,0.0042272304);(91.05477522,0.1956055599);(93.07042529,0.0696228903);(101.0391252,0.0004553661);(103.0547752,0.0149510236);(105.0704253,0.0505042716);(107.0860754,0.1448935847);(117.0704253,0.2265287874);(133.1017254,99.022173)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(39.0234751,0.0023711076);(41.03912516,0.0355852341);(49.00782503,0.0378431556);(51.0234751,0.107756607);(53.03912516,0.1261501058);(55.05477522,0.1752654206);(57.07042529,0.0530489204);(65.03912516,0.116316516);(67.05477522,0.1170084807);(75.0234751,0.0309525765);(77.03912516,0.081688565);(79.05477522,0.1069545239);(81.07042529,0.1261501058);(83.08607535,0.0392713605);(91.05477522,1.918519593);(93.07042529,0.3420898713);(101.0391252,0.0009325113);(103.0547752,0.1865978987);(105.0704253,0.2536957529);(107.0860754,0.8741686042);(117.0704253,0.7907851761);(133.1017254,94.47684791)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,0.2410172315);(41.03912516,0.6170578075);(49.00782503,2.019105422);(51.0234751,0.8157865973);(53.03912516,0.6739415397);(55.05477522,0.6668945056);(57.07042529,0.6322077515);(65.03912516,1.506979307);(67.05477522,1.462552864);(75.0234751,1.203371971);(77.03912516,1.746510159);(79.05477522,0.4353605206);(81.07042529,0.6739415397);(83.08607535,0.6189896554);(91.05477522,13.45846557);(93.07042529,4.440789779);(101.0391252,4.587013673);(103.0547752,2.505370265);(105.0704253,2.125965459);(107.0860754,3.269035163);(117.0704253,24.50809631);(133.1017254,31.79154692)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(133.10227,100.0);(133.10227,100.0);(133.10227,100.0);(133.10227,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(133.10227,100.0);(133.10227,100.0);(133.10227,100.0);(133.10227,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(51.02402,8.62);(65.03967,13.27);(65.03967,13.27);(67.05532,18.65);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(117.07097,21.08);(117.07097,21.08);(117.07097,21.08);(117.07097,21.08);(117.07097,21.08);(117.07097,21.08);(117.07097,21.08);(133.10227,14.75);(133.10227,14.75);(133.10227,14.75);(133.10227,14.75)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.05423,53.41);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(133.10118,69.58);(133.10118,69.58);(135.11683,82.31);(135.11683,82.31);(135.11683,82.31);(135.11683,82.31)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(43.05423,19.49);(77.03858,11.37);(77.03858,11.37);(79.05423,15.04);(79.05423,15.04);(79.05423,15.04);(79.05423,15.04);(83.08553,9.58);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,61.82);(93.06988,61.82);(93.06988,61.82);(93.06988,61.82);(93.06988,61.82);(93.06988,61.82);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(119.08553,8.9);(133.10118,31.49);(133.10118,31.49)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03858,21.45);(51.02293,16.36);(53.03858,14.31);(65.03858,34.04);(65.03858,34.04);(75.02293,19.61);(75.02293,19.61);(77.03858,55.72);(77.03858,55.72);(79.05423,40.1);(79.05423,40.1);(79.05423,40.1);(79.05423,40.1);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,19.71);(93.06988,19.71);(93.06988,19.71);(93.06988,19.71);(93.06988,19.71);(93.06988,19.71);(133.10118,29.19);(133.10118,29.19)

Food Sources

NameGroup
Common thymeHerbs and Spices PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Cymen-9-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cymene-p Tolylpropionic acid (alpha-,p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cymene-p Cymen-8-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cymene-p Tolyl-alpha-hydroxylpropionic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications
Cymene-p Tolylacrylic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H10O2162.068079562 Publications
Cymene-p Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cymene-p 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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