Hexanal
precursor
Showing entry for Hexanal
Identification
- PhytoHub ID
- PHUB001524
- Name
- Hexanal
- Systematic Name
- Not Available
- Synonyms
- (e)-2-Hexanal
- caproaldehyde
- Hexaldehyde
- CAS Number
- Not Available
- Average Mass
- 100.161
- Monoisotopic Mass
- 100.088815006
- Chemical Formula
- C6H12O
- IUPAC Name
- hexanal
- InChI Key
- JARKCYVAAOWBJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
- SMILES
CCCCCC=O
- Structure
Structure for Hexanal
Calculated Properties
- Solubility (ALOGPS)
- 4.49e+00 g/l
- LogS (ALOGPS)
- -1.35
- LogP (ALOGPS)
- 2.37
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 17.07
- Refractivity
- 30.148200000000003
- Polarizability
- 12.324673286152503
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.944305972130752
- pKa (strongest acidic)
- 17.931132092538434
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Medium-chain aldehydes
- Alternative Parent Names
- ["Alpha-hydrogen aldehydes", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Fatty aldehydes", "an n-alkanal"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-hydrogen aldehyde", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.12);(15.0,6.05);(26.0,4.46);(27.0,53.64);(28.0,12.21);(29.0,46.32);(30.0,2.39);(31.0,3.42);(37.0,1.26);(38.0,2.81);(39.0,30.27);(40.0,5.12);(41.0,80.63);(42.0,13.22);(43.0,60.75);(44.0,99.99);(45.0,20.53);(50.0,1.44);(51.0,2.04);(53.0,3.81);(54.0,2.92);(55.0,16.06);(56.0,78.8);(57.0,33.88);(58.0,8.31);(67.0,8.72);(69.0,1.59);(71.0,6.16);(72.0,17.03);(81.0,1.58);(82.0,12.64);(83.0,1.44);(100.0,1.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,4.45);(26.0,4.87);(27.0,53.04);(28.0,6.12);(29.0,47.33);(30.0,1.42);(31.0,1.95);(37.0,1.16);(38.0,2.61);(39.0,37.8);(40.0,4.67);(41.0,83.43);(42.0,15.06);(43.0,59.64);(44.0,99.99);(45.0,20.35);(50.0,1.36);(51.0,1.69);(53.0,3.27);(54.0,2.88);(55.0,16.92);(56.0,83.13);(57.0,52.43);(58.0,9.28);(67.0,10.77);(69.0,1.25);(71.0,8.25);(72.0,20.55);(81.0,1.41);(82.0,15.37);(83.0,1.52) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,5.6);(28.0,3.5);(29.0,16.8);(30.0,0.12);(31.0,1.1);(40.0,1.2);(41.0,37.3);(42.0,0.59);(43.0,44.8);(44.0,99.99);(45.0,20.9);(54.0,0.19);(55.0,8.8);(56.0,90.6);(57.0,31.5);(58.0,0.99);(60.0,1.3);(67.0,9.0);(69.0,1.3);(71.0,0.67);(72.0,21.8);(73.0,1.2);(81.0,1.2);(82.0,1.57);(83.0,1.6);(100.0,1.3) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.12);(15.0,6.05);(26.0,4.46);(27.0,53.64);(28.0,12.21);(29.0,46.32);(30.0,2.39);(31.0,3.42);(37.0,1.26);(38.0,2.81);(39.0,30.27);(40.0,5.12);(41.0,80.63);(42.0,13.22);(43.0,60.75);(44.0,99.99);(45.0,20.53);(50.0,1.44);(51.0,2.04);(53.0,3.81);(54.0,2.92);(55.0,16.06);(56.0,78.8);(57.0,33.88);(58.0,8.31);(67.0,8.72);(69.0,1.59);(71.0,6.16);(72.0,17.03);(81.0,1.58);(82.0,12.64);(83.0,1.44);(100.0,1.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,4.45);(26.0,4.87);(27.0,53.04);(28.0,6.12);(29.0,47.33);(30.0,1.42);(31.0,1.95);(37.0,1.16);(38.0,2.61);(39.0,37.8);(40.0,4.67);(41.0,83.43);(42.0,15.06);(43.0,59.64);(44.0,99.99);(45.0,20.35);(50.0,1.36);(51.0,1.69);(53.0,3.27);(54.0,2.88);(55.0,16.92);(56.0,83.13);(57.0,52.43);(58.0,9.28);(67.0,10.77);(69.0,1.25);(71.0,8.25);(72.0,20.55);(81.0,1.41);(82.0,15.37);(83.0,1.52) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,5.6);(28.0,3.5);(29.0,16.8);(30.0,0.12);(31.0,1.1);(40.0,1.2);(41.0,37.3);(42.0,0.59);(43.0,44.8);(44.0,99.99);(45.0,20.9);(54.0,0.19);(55.0,8.8);(56.0,90.6);(57.0,31.5);(58.0,0.99);(60.0,1.3);(67.0,9.0);(69.0,1.3);(71.0,0.67);(72.0,21.8);(73.0,1.2);(81.0,1.2);(82.0,1.57);(83.0,1.6);(100.0,1.3) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,9.55036874);(28.03074982,3.101803667);(29.00219012,5.470788668);(29.03857442,8.489782353);(30.04639902,1.266827026);(40.03074982,0.9521533471);(41.03857442,8.294566087);(42.01001472,2.421819324);(42.04639902,2.59400877);(43.01783932,2.600930897);(43.05422362,7.512410327);(44.02566392,1.723879166);(55.05422362,5.225665117);(56.02566392,1.877545584);(56.06204822,2.29315572);(57.03348852,2.364283745);(57.06987282,6.496027623);(58.04131312,1.187729719);(58.07769742,0.9647083557);(69.06987282,2.577187953);(70.04131312,1.608230373);(70.07769742,3.229717942);(71.04913772,2.760949067);(71.08552202,3.87515494);(72.05696232,1.139808928);(72.09334662,1.383706435);(83.08552202,1.239415023);(84.05696232,1.102472149);(85.06478692,1.045315601);(99.08043612,1.175640374);(100.0882607,4.473946979) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,8.146033653);(28.03074982,2.645698585);(29.00219012,4.66633591);(29.03857442,7.241401315);(30.04639902,1.080546298);(41.03857442,7.074890648);(42.01001472,2.065702619);(42.04639902,2.212572447);(43.01783932,2.21847671);(43.05422362,6.407747073);(44.02566392,1.470391153);(55.05422362,4.457256579);(56.02566392,1.601461674);(56.06204822,1.95595837);(57.03348852,2.016627366);(57.06987282,5.540818482);(58.04131312,1.013079864);(69.06987282,2.198225049);(70.04131312,1.37174795);(70.07769742,2.75480369);(71.04913772,2.354964989);(71.08552202,3.305332329);(72.09334662,1.180239161);(83.08552202,1.057165096);(99.08043612,1.002768198);(100.0882607,3.816074923) | |
| LC-MS/MS | Quattro_QQQ | N/A | low | View Spectrum | (71.0,6.794);(72.0,8.319);(73.0,24.258);(74.0,47.219);(82.0,7.26);(83.0,100.0);(101.0,47.895) | |
| LC-MS/MS | Quattro_QQQ | N/A | med | View Spectrum | (63.0,10.249);(65.0,26.988);(66.0,40.601);(74.0,22.364);(82.0,10.085);(83.0,100.0);(92.0,15.383);(101.0,20.35) | |
| LC-MS/MS | Quattro_QQQ | N/A | high | View Spectrum | (62.0,15.895);(64.0,12.757);(65.0,34.656);(66.0,96.287);(80.0,10.676);(82.0,64.506);(83.0,100.0);(84.0,11.454);(92.0,19.46);(100.0,15.965);(101.0,22.631);(102.0,11.358) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (14.0,0.011011011);(15.0,0.0610610611);(26.0,0.045045045);(27.0,0.5365365365);(28.0,0.1221221221);(29.0,0.4634634635);(30.0,0.024024024);(31.0,0.034034034);(37.0,0.013013013);(38.0,0.028028028);(39.0,0.3033033033);(40.0,0.0510510511);(41.0,0.8068068068);(42.0,0.1321321321);(43.0,0.6086086086);(44.0,1.0);(45.0,0.2052052052);(50.0,0.014014014);(51.0,0.02002002);(53.0,0.038038038);(54.0,0.029029029);(55.0,0.1611611612);(56.0,0.7887887888);(57.0,0.3393393393);(58.0,0.0830830831);(67.0,0.0870870871);(69.0,0.016016016);(71.0,0.0620620621);(72.0,0.1701701702);(81.0,0.016016016);(82.0,0.1261261261);(83.0,0.014014014);(100.0,0.01001001) | |
| LC-MS/MS | EI-B (HITACHI M-80B) | Positive | Not Available | View Spectrum | (15.0,0.045045045);(26.0,0.049049049);(27.0,0.5305305305);(28.0,0.0610610611);(29.0,0.4734734735);(30.0,0.014014014);(31.0,0.02002002);(37.0,0.012012012);(38.0,0.026026026);(39.0,0.3783783784);(40.0,0.047047047);(41.0,0.8348348348);(42.0,0.1511511512);(43.0,0.5965965966);(44.0,1.0);(45.0,0.2042042042);(50.0,0.014014014);(51.0,0.017017017);(53.0,0.033033033);(54.0,0.029029029);(55.0,0.1691691692);(56.0,0.8318318318);(57.0,0.5245245245);(58.0,0.0930930931);(67.0,0.1081081081);(69.0,0.013013013);(71.0,0.0830830831);(72.0,0.2062062062);(81.0,0.014014014);(82.0,0.1541541542);(83.0,0.015015015) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (27.0,0.0560560561);(28.0,0.035035035);(29.0,0.1681681682);(30.0,0.001001001);(31.0,0.011011011);(40.0,0.012012012);(41.0,0.3733733734);(42.0,0.006006006);(43.0,0.4484484484);(44.0,1.0);(45.0,0.2092092092);(54.0,0.002002002);(55.0,0.0880880881);(56.0,0.9069069069);(57.0,0.3153153153);(58.0,0.01001001);(60.0,0.013013013);(67.0,0.0900900901);(69.0,0.013013013);(71.0,0.007007007);(72.0,0.2182182182);(73.0,0.012012012);(81.0,0.012012012);(82.0,0.016016016);(83.0,0.016016016);(100.0,0.013013013) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.1352852227);(29.03912516,0.153786197);(31.01838972,0.043795774);(33.03403978,0.1038443692);(41.03912516,0.40750999);(43.01838972,1.114799729);(43.05477522,0.8497687478);(45.03403978,0.7723786878);(45.07042529,0.2499121015);(47.04968984,0.1012101871);(53.03912516,0.1324543889);(55.01838972,0.0008779718);(55.05477522,0.6203852173);(57.03403978,0.7782229058);(57.07042529,1.500805845);(59.04968984,0.2117427423);(59.08607535,0.3511272328);(61.06533991,0.0391817096);(67.05477522,0.0640486091);(69.07042529,0.6743508172);(71.04968984,0.6679536395);(71.08607535,3.838589506);(73.06533991,0.7041842795);(75.08098997,0.1445484254);(83.08607535,19.42012566);(85.06533991,0.2718290529);(101.09664,66.64728099) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.4986099503);(29.03912516,0.6475389907);(31.01838972,0.0837072749);(33.03403978,0.0240837599);(41.03912516,2.977449512);(43.01838972,4.181793838);(43.05477522,4.119378483);(45.03403978,3.450712512);(45.07042529,0.7623868643);(47.04968984,0.288683952);(53.03912516,0.2722404038);(55.01838972,0.0058967645);(55.05477522,2.925001492);(57.03403978,3.782981212);(57.07042529,6.539076842);(59.04968984,0.5861332501);(59.08607535,1.403192967);(61.06533991,0.1756936306);(67.05477522,0.4231503794);(69.07042529,1.299174999);(71.04968984,0.5833977382);(71.08607535,8.574695979);(73.06533991,0.3343144627);(75.08098997,0.1744234021);(83.08607535,21.44618701);(85.06533991,0.634399049);(101.09664,33.80569528) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,5.858929286);(29.03912516,2.341775777);(31.01838972,0.1265476087);(33.03403978,0.3269061383);(41.03912516,15.89243591);(43.01838972,8.652971291);(43.05477522,14.57218443);(45.03403978,2.196187608);(45.07042529,1.947632983);(47.04968984,0.6930635283);(53.03912516,1.42092438);(55.01838972,0.1148517225);(55.05477522,11.34013012);(57.03403978,7.929418741);(57.07042529,7.207564817);(59.04968984,0.4534134528);(59.08607535,4.497307213);(61.06533991,0.2380209636);(67.05477522,1.134802321);(69.07042529,1.76062274);(71.04968984,0.5806219266);(71.08607535,6.028289358);(73.06533991,0.1880845468);(75.08098997,0.1731131841);(83.08607535,3.307905205);(85.06533991,0.5244258811);(101.09664,0.4918688704) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0637986402);(25.00782503,0.016673623);(27.0234751,0.0129917678);(29.00273965,0.7362488469);(29.03912516,0.0184469838);(31.01838972,0.0736966533);(39.0234751,0.0066216349);(41.00273965,0.4797674026);(41.03912516,0.0372543258);(43.01838972,1.342962298);(43.05477522,0.0817055621);(45.03403978,0.1039469101);(53.03912516,0.0287300769);(55.01838972,0.0303498046);(55.05477522,0.4395062848);(57.03403978,0.0797823325);(57.07042529,0.8425250653);(59.04968984,0.0069275969);(65.03912516,0.0028268261);(67.05477522,0.1287086559);(69.03403978,0.0765108386);(69.07042529,0.5519873644);(71.04968984,0.2878758791);(73.06533991,0.0200342396);(81.07042529,5.27325037);(83.04968984,0.1878981832);(99.08098997,89.06897183) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.8534476219);(25.00782503,0.3698370487);(27.0234751,0.1937162598);(29.00273965,1.392302511);(29.03912516,0.152389737);(31.01838972,0.1139978899);(39.0234751,0.0862320353);(41.00273965,3.51907864);(41.03912516,0.2562873733);(43.01838972,8.273473429);(43.05477522,0.3499170403);(45.03403978,0.2791550881);(53.03912516,0.3473251636);(55.01838972,0.2208149673);(55.05477522,0.6991105488);(57.03403978,0.3192734632);(57.07042529,1.577923754);(59.04968984,0.0210184936);(65.03912516,0.0396862273);(67.05477522,1.035542361);(69.03403978,0.5058100775);(69.07042529,2.153750916);(71.04968984,0.9442219527);(73.06533991,0.0661404492);(81.07042529,9.312814223);(83.04968984,0.4409094595);(99.08098997,66.47582327) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.1277668313);(25.00782503,2.657225963);(27.0234751,0.5083041179);(29.00273965,3.254242188);(29.03912516,0.1494304717);(31.01838972,0.1724434597);(39.0234751,1.170948404);(41.00273965,34.76643738);(41.03912516,2.327589577);(43.01838972,29.41079961);(43.05477522,1.218445534);(45.03403978,1.343170809);(53.03912516,1.459026944);(55.01838972,1.028702264);(55.05477522,1.639322994);(57.03403978,0.6771424447);(57.07042529,3.090494787);(59.04968984,0.1533510707);(65.03912516,0.4189458317);(67.05477522,0.837887709);(69.03403978,0.4503567584);(69.07042529,2.15219819);(71.04968984,0.4213573513);(73.06533991,0.2025152602);(81.07042529,6.794885449);(83.04968984,1.076736025);(99.08098997,2.490272581) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (99.08154,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (79.05532,25.38);(81.07097,100.0);(99.08154,16.31) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,39.16);(51.02402,12.2);(55.01894,45.04);(57.03459,10.63);(67.05532,16.17);(71.08662,10.73) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,56.76);(43.05423,57.69);(55.05423,100.0);(57.06988,18.22);(71.08553,18.45);(83.08553,62.66) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,100.0);(43.01784,22.62);(43.05423,99.69);(55.05423,98.2);(57.06988,35.83);(71.08553,52.62) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,26.45);(41.03858,43.4);(43.01784,21.99);(43.05423,33.94);(55.05423,100.0);(57.03349,15.75);(81.06988,21.36) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Banana | Fruit, Tropical fruits | Publications | Show |
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