PhytoHub: Showing entry for Cuminaldehyde

Cuminaldehyde

Identification

PhytoHub ID

PHUB000038

Name

Cuminaldehyde

Systematic Name

Not Available

Synonyms

Cumaldehyde
Cuminal

CAS Number

Not Available

Average Mass

148.205

Monoisotopic Mass

148.088815006

Chemical Formula

C₁₀H₁₂O

IUPAC Name

4-(propan-2-yl)benzaldehyde

InChI Key

WTWBUQJHJGUZCY-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

SMILES

[H]C(=O)C1=CC=C(C=C1)C(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.46e-01 g/l
LogS (ALOGPS): -3.01
LogP (ALOGPS): 2.73
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 17.07
Refractivity: 46.8328
Polarizability: 17.054462591504432
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -7.10346927497791
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

External Links

ChEBI: 28671
PubChem: 326
Chemistry Dashboard: DTXSID9021974
KNApSAcK: C00003039
MetaboLights: MTBLC28671
FooDB (Compounds): FDB008724
PeakForestCompound: 000033

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: ["Benzaldehydes", "Benzoyl derivatives", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Phenylpropanes"]
External Descriptor Annotations: ["Cyclic monoterpenes", "a small molecule", "benzaldehydes"]
Substituent Names: ["Aldehyde", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.28);(27.0,13.94);(29.0,9.86);(32.0,1.04);(38.0,2.02);(39.0,16.88);(41.0,14.84);(43.0,1.05);(50.0,8.91);(51.0,24.13);(52.0,4.01);(53.0,3.39);(62.0,2.53);(63.0,7.44);(64.0,1.35);(65.0,6.0);(66.0,1.38);(74.0,3.61);(75.0,3.88);(76.0,4.52);(77.0,42.02);(78.0,10.86);(79.0,24.89);(80.0,1.47);(89.0,2.75);(90.0,1.3);(91.0,27.3);(92.0,1.99);(102.0,3.48);(103.0,22.3);(104.0,6.9);(105.0,74.57);(106.0,5.51);(115.0,4.42);(116.0,1.01);(117.0,1.75);(119.0,26.11);(120.0,2.4);(131.0,3.03);(132.0,1.46);(133.0,99.99);(134.0,8.24);(147.0,7.67);(148.0,65.68);(149.0,6.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.28);(27.0,13.94);(29.0,9.86);(32.0,1.04);(38.0,2.02);(39.0,16.88);(41.0,14.84);(43.0,1.05);(50.0,8.91);(51.0,24.13);(52.0,4.01);(53.0,3.39);(62.0,2.53);(63.0,7.44);(64.0,1.35);(65.0,6.0);(66.0,1.38);(74.0,3.61);(75.0,3.88);(76.0,4.52);(77.0,42.02);(78.0,10.86);(79.0,24.89);(80.0,1.47);(89.0,2.75);(90.0,1.3);(91.0,27.3);(92.0,1.99);(102.0,3.48);(103.0,22.3);(104.0,6.9);(105.0,74.57);(106.0,5.51);(115.0,4.42);(116.0,1.01);(117.0,1.75);(119.0,26.11);(120.0,2.4);(131.0,3.03);(132.0,1.46);(133.0,99.99);(134.0,8.24);(147.0,7.67);(148.0,65.68);(149.0,6.6)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.087743444);(29.03857442,1.648501772);(39.02292522,1.639580036);(41.03857442,2.435793702);(42.04639902,1.541886161);(43.05422362,5.498313521);(65.03857442,1.506203338);(67.05422362,1.566611488);(79.05422362,2.073896558);(81.06987282,2.923625382);(91.01783932,2.4036567);(91.05422362,1.384710135);(93.03348852,1.380349173);(101.0385744,1.323020572);(103.0542236,2.970796196);(104.0256639,2.914605989);(105.0334885,7.693985649);(105.0698728,5.100110499);(106.0413131,5.378387718);(107.0491377,2.784933238);(108.0569623,1.968239295);(117.0698728,1.94418519);(118.0776974,1.767002323);(119.085522,1.98021553);(120.0933466,2.082886731);(131.085522,1.359857832);(132.0569623,2.839200466);(133.0647869,16.62141899);(134.068184,1.703202721);(147.0804361,2.574992192);(148.0882607,8.90208746)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.152305069);(29.03857442,0.9737133493);(41.03857442,0.8949723297);(43.05422362,2.423592153);(65.03857442,1.073725494);(67.05422362,1.122706893);(79.05422362,1.465117714);(81.06987282,0.8864542471);(91.01783932,1.69365128);(91.05422362,0.991754856);(93.03348852,0.961032613);(101.0385744,0.9462635439);(103.0542236,2.110173411);(104.0256639,1.169235154);(105.0334885,3.905436896);(105.0698728,3.949533224);(106.0413131,2.268419136);(115.0542236,1.474443292);(117.0698728,1.35358894);(118.0776974,1.235190601);(119.085522,1.378674138);(120.0933466,1.456003808);(130.0776974,1.156504769);(131.0491377,1.093468929);(131.085522,1.457458148);(132.0569623,2.171212227);(133.0647869,11.76997362);(134.068184,1.206073387);(146.0726115,0.9614133853);(147.0804361,2.036215884);(148.0882607,6.449564666)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(107.049,1.25);(149.096,98.75)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.054,1.61);(107.049,3.62);(149.096,94.77)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.054,6.2);(107.049,12.42);(149.0961,81.38)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.054,17.01);(107.049,24.82);(149.096,58.17)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0539,33.67663234);(107.049,30.84691531);(134.0726,0.9699030097);(148.0837,0.4299570043);(149.0233,0.4799520048);(149.096,32.80671933);(150.0463,0.7899210079)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,0.9199080092);(79.0539,59.7740226);(91.054,1.239876012);(93.0697,0.6099390061);(105.0698,1.419858014);(107.049,21.34786521);(134.0726,4.699530047);(149.096,8.819118088);(150.0462,1.169883012)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0383,2.310231023);(79.0539,62.99629963);(91.054,3.720372037);(92.0617,0.6400640064);(93.0696,0.6600660066);(95.0489,1.710171017);(105.0698,7.090709071);(107.049,8.02080208);(121.0283,0.7200720072);(133.0647,2.390239024);(134.0725,7.360736074);(149.096,1.550155016);(150.0463,0.8300830083)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(65.0383,0.9799020098);(77.0383,4.799520048);(78.0462,0.8699130087);(79.054,47.89521048);(91.054,6.819318068);(92.0618,0.9099090091);(95.0489,3.209679032);(103.0541,0.5599440056);(105.0698,17.77822218);(106.0412,0.5099490051);(107.049,3.279672033);(121.0397,0.499950005);(133.0648,5.519448055);(134.0726,5.269473053);(150.0463,1.099890011)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0229,0.62);(65.0383,0.92);(77.0383,6.87);(78.0462,1.43);(79.054,33.56);(91.054,8.25);(92.0618,0.69);(95.0489,4.9);(103.0541,1.9);(105.0334,0.8);(105.0697,26.85);(106.0412,1.1);(107.049,2.44);(115.0542,0.61);(116.0621,0.34);(133.0648,5.93);(134.0726,2.16);(150.0464,0.63)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,0.48);(51.0228,1.23);(53.0385,0.3);(65.0383,1.27);(77.0383,9.56);(78.0461,2.47);(79.054,25.8);(91.054,8.35);(92.0617,0.38);(95.049,6.72);(103.0541,5.12);(105.0335,1.66);(105.0697,28.36);(106.0412,1.09);(107.049,1.52);(115.0542,1.03);(117.0698,0.45);(133.0647,3.49);(134.0727,0.42);(150.0467,0.3)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0152,1.370274055);(51.023,3.050610122);(53.0385,0.5401080216);(65.0383,1.76035207);(77.0383,14.44288858);(78.0461,3.75075015);(79.0539,23.73474695);(91.054,7.461492298);(95.0489,9.50190038);(98.015,0.2400480096);(103.0541,7.921584317);(105.0334,1.980396079);(105.0697,19.76395279);(106.0412,0.9701940388);(107.049,0.6801360272);(115.0541,1.24024805);(117.0699,0.4200840168);(133.0648,1.170234047)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,4.739526047);(51.0227,10.1089891);(52.0307,0.6399360064);(53.0384,0.7899210079);(63.0227,0.5199480052);(65.0383,3.909609039);(74.0149,0.2199780022);(77.0131,0.4599540046);(77.0383,20.94790521);(78.0461,3.799620038);(79.0539,18.06819318);(89.0383,0.2199780022);(91.054,5.459454055);(95.0489,12.49875012);(98.0149,0.2399760024);(102.0464,0.2099790021);(103.0541,7.459254075);(105.0335,1.459854015);(105.0697,6.359364064);(106.0414,0.3799620038);(115.0542,1.509849015)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.054,29.42);(107.0491,70.58)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.0,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.1125351853);(43.01838972,0.0473305637);(43.05477522,0.1425924874);(45.03403978,0.0111086241);(51.0234751,0.0175018477);(55.01838972,0.017251013);(57.07042529,0.1364918968);(67.01838972,0.0325398427);(67.05477522,0.1457978871);(69.03403978,0.0569268165);(69.07042529,0.121399632);(79.05477522,0.0235289483);(81.03403978,0.1195952883);(81.07042529,0.0998782821);(83.04968984,0.0291569546);(83.08607535,0.0640346891);(91.01838972,0.0477195352);(93.03403978,0.0979677021);(93.07042529,0.1134293385);(95.08607535,0.0541932107);(103.0547752,0.0203583948);(105.0704253,0.1874145863);(107.0496898,6.290008249);(107.0860754,0.2491208192);(109.0653399,0.2566459155);(119.0496898,0.0243327015);(119.0860754,3.735403065);(121.0653399,0.0297451655);(123.08099,0.0336885398);(133.0653399,0.4257744442);(149.09664,87.25652837)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,1.133939414);(43.01838972,0.4265972833);(43.05477522,2.252127107);(51.0234751,0.2055678953);(53.03912516,0.1326692311);(55.01838972,0.1325934471);(57.07042529,0.5556678764);(59.08607535,0.2015433345);(67.01838972,0.1813534861);(67.05477522,0.5503952169);(69.03403978,0.3241844416);(69.07042529,0.2832358702);(79.05477522,0.6069896638);(81.03403978,0.2785052626);(81.07042529,0.3021178741);(83.08607535,0.3611833581);(91.01838972,0.3431986435);(93.03403978,0.3614225736);(93.07042529,1.883257365);(95.08607535,0.4637565663);(103.0547752,0.1397868486);(105.0704253,1.021854971);(107.0496898,10.25042881);(107.0860754,0.7146514226);(109.0653399,1.337734514);(119.0496898,0.2114511962);(119.0860754,8.012679828);(121.0653399,0.3416616187);(123.08099,0.3878289866);(133.0653399,1.289666148);(149.09664,65.31194974)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,3.255610303);(43.01838972,0.8753653442);(43.05477522,1.439588238);(51.0234751,4.709243143);(53.03912516,2.056650819);(57.07042529,1.389456876);(65.03912516,3.045940442);(67.01838972,0.8436275766);(67.05477522,4.962071255);(69.07042529,1.884790932);(77.03912516,1.084944938);(79.05477522,1.071825041);(81.03403978,0.7323588474);(81.07042529,2.070836679);(83.08607535,0.8122746401);(89.03912516,1.798809988);(91.01838972,2.195801001);(91.05477522,4.819304769);(93.03403978,1.27029848);(93.07042529,6.41129166);(95.08607535,1.810368355);(103.0547752,8.713096789);(105.0704253,7.793731537);(107.0496898,1.360665624);(107.0860754,7.236222475);(109.0653399,0.544390345);(119.0496898,0.8147632216);(119.0860754,16.47939308);(121.0653399,0.5404809418);(133.0653399,3.225518685);(149.09664,4.751277977)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(29.00273965,0.3711314834);(41.00273965,0.0758904568);(41.03912516,0.0028145045);(43.01838972,0.0400411174);(53.00273965,0.0303204656);(55.01838972,0.0101073322);(55.05477522,0.0221839677);(57.07042529,0.0109639813);(65.00273965,0.0098821505);(65.03912516,0.0093766237);(67.01838972,0.0062910732);(67.05477522,0.0651450416);(79.01838972,0.0650461041);(79.05477522,0.0029491209);(81.03403978,0.0156524296);(81.07042529,0.0032585054);(89.00273965,0.0049367841);(91.01838972,0.0342247426);(91.05477522,0.0031960482);(93.07042529,0.0129086727);(101.0391252,0.0013011956);(103.0547752,0.0075218473);(105.0340398,0.1859442169);(105.0704253,0.1709256185);(107.0496898,0.0120544663);(117.0340398,0.0053446891);(117.0704253,0.2244310313);(119.0496898,0.0128852983);(121.0653399,0.0829923537);(131.0496898,0.1811514641);(147.08099,98.31912721)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(29.00273965,0.7849545317);(41.00273965,0.1448697839);(41.03912516,0.034934146);(43.01838972,0.0199298535);(53.00273965,0.0854706223);(55.01838972,0.0423302979);(55.05477522,0.1720586628);(57.07042529,0.0520783066);(65.00273965,0.0476608914);(65.03912516,0.0390262744);(67.01838972,0.0751391643);(67.05477522,0.1159602811);(77.03912516,0.0337737921);(79.01838972,0.1120690321);(79.05477522,0.1306926393);(81.03403978,0.0146162339);(81.07042529,0.1652020023);(89.00273965,0.0303862502);(91.01838972,0.0749190878);(91.05477522,0.2397292143);(93.07042529,0.4016067963);(103.0547752,0.0442182466);(105.0340398,1.702010979);(105.0704253,0.1312894956);(107.0496898,0.0719678138);(117.0340398,0.2162158524);(117.0704253,1.602366499);(119.0496898,0.2116597104);(121.0653399,0.2227725562);(131.0496898,0.8226720714);(147.08099,92.15741891)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,5.659916697);(41.00273965,2.710343699);(41.03912516,0.5356744825);(43.01838972,0.6433736939);(51.0234751,0.8852681665);(53.00273965,4.413343509);(55.01838972,0.6931856856);(55.05477522,0.5789382531);(57.07042529,0.5488263109);(63.0234751,0.9334370762);(65.00273965,1.231061197);(67.01838972,1.060991718);(67.05477522,1.440515104);(77.03912516,1.823913138);(79.01838972,0.9702897353);(87.0234751,0.5282712796);(89.00273965,1.044660079);(89.03912516,0.8941472265);(91.05477522,2.615301864);(93.07042529,4.728211443);(101.0391252,1.927914805);(103.0547752,6.300283544);(105.0340398,8.844744371);(105.0704253,2.426896666);(107.0496898,1.312702852);(117.0340398,0.4847784187);(117.0704253,6.261802143);(119.0496898,1.240365407);(121.0653399,1.566251145);(131.0496898,10.27642386);(147.08099,25.41816643)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,38.73);(79.05423,29.85);(79.05423,29.85);(79.05423,29.85);(105.03349,23.02);(105.03349,23.02);(105.03349,23.02);(105.03349,23.02);(105.06988,22.41);(105.06988,22.41);(105.06988,22.41);(105.06988,22.41);(119.08553,33.83);(119.08553,33.83);(119.08553,33.83);(121.10118,35.28);(121.10118,35.28);(121.10118,35.28);(121.10118,35.28);(147.08044,18.93);(147.08044,18.93);(149.09609,100.0);(149.09609,100.0);(149.09609,100.0);(149.09609,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,13.86);(43.05423,62.87);(79.05423,22.04);(79.05423,22.04);(79.05423,22.04);(91.05423,25.17);(91.05423,25.17);(91.05423,25.17);(91.05423,25.17);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.03349,100.0);(105.06988,20.94);(105.06988,20.94);(105.06988,20.94);(105.06988,20.94);(119.08553,30.17);(119.08553,30.17);(119.08553,30.17);(121.10118,36.49);(121.10118,36.49);(121.10118,36.49);(121.10118,36.49);(131.08553,12.86);(131.08553,12.86);(131.08553,12.86);(147.08044,13.91);(147.08044,13.91);(149.09609,13.46);(149.09609,13.46);(149.09609,13.46);(149.09609,13.46)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,16.97);(41.03858,14.84);(43.05423,20.46);(51.02293,29.49);(63.02293,31.11);(65.03858,43.11);(65.03858,43.11);(67.05423,18.2);(67.05423,18.2);(75.02293,16.74);(77.03858,12.38);(79.05423,80.34);(79.05423,80.34);(79.05423,80.34);(81.03349,11.44);(81.03349,11.44);(81.06988,26.3);(81.06988,26.3);(81.06988,26.3);(91.05423,48.34);(91.05423,48.34);(91.05423,48.34);(91.05423,48.34);(103.05423,12.04);(103.05423,12.04);(103.05423,12.04);(105.06988,16.46);(105.06988,16.46);(105.06988,16.46);(105.06988,16.46);(147.08044,100.0);(147.08044,100.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(147.08154,100.0);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(119.05024,5.13);(119.08662,30.52);(119.08662,30.52);(119.08662,30.52);(119.08662,30.52);(121.06589,5.96);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(51.02402,8.93);(63.02402,7.49);(65.00329,12.65);(77.03967,100.0);(103.05532,39.63);(103.05532,39.63);(105.03459,6.38);(105.03459,6.38);(117.07097,11.58);(117.07097,11.58);(119.08662,32.05);(119.08662,32.05);(119.08662,32.05);(119.08662,32.05);(131.05024,9.64);(131.05024,9.64);(131.05024,9.64);(131.05024,9.64);(131.05024,9.64)

Food Sources

	Name	Group
	Cumin	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
Cuminaldehyde	Cuminaldehyde metabolite 3	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246	Publications
Cuminaldehyde	Cuminaldehyde metabolite 4	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₀O₄	194.057908802	Publications
Cuminaldehyde	Cuminaldehyde metabolite 5	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O	150.104465071	Publications
Cuminaldehyde	Isopropylbenzoic acid (p-)	rabbit	urine	unknown	Not Available	Not Available	Not Available	C₁₀H₁₂O₂	164.083729626	Publications
Cuminaldehyde	1-Hydroxyisopropylbenzoic acid (p-)	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Cuminaldehyde