Isoamyl isobutyrate
precursor
Showing entry for Isoamyl isobutyrate
Identification
- PhytoHub ID
- PHUB001526
- Name
- Isoamyl isobutyrate
- Systematic Name
- Not Available
- Synonyms
- 3-Methylbutyl 2-methylpropanoate
- Isoamyl 2-methylpropanoate
- Isopentyl 2-methylpropanoate
- CAS Number
- Not Available
- Average Mass
- 158.241
- Monoisotopic Mass
- 158.13067982
- Chemical Formula
- C9H18O2
- IUPAC Name
- 3-methylbutyl 2-methylpropanoate
- InChI Key
- VFTGLSWXJMRZNB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
- SMILES
CC(C)CCOC(=O)C(C)C
- Structure
Structure for Isoamyl isobutyrate
Calculated Properties
- Solubility (ALOGPS)
- 8.90e-01 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- 2.89
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 26.3
- Refractivity
- 45.03640000000001
- Polarizability
- 19.198734698675914
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.065525013374948
- pKa (strongest acidic)
- Not Available
- 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
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Carboxylic acid derivatives
- Direct Parent Name
- Carboxylic acid esters
- Alternative Parent Names
- ["Carbonyl compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Wax monoesters", "fatty acid ester"]
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.15);(27.0,18.62);(28.0,4.66);(29.0,8.46);(39.0,10.33);(40.0,1.64);(41.0,28.79);(42.0,13.03);(43.0,99.99);(44.0,3.11);(45.0,1.51);(53.0,1.34);(55.0,24.3);(56.0,1.64);(57.0,1.74);(69.0,3.63);(70.0,66.38);(71.0,56.51);(72.0,2.06);(73.0,1.25);(85.0,1.13);(88.0,1.08);(89.0,11.5);(101.0,1.51);(115.0,2.66) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.15);(27.0,18.62);(28.0,4.66);(29.0,8.46);(39.0,10.33);(40.0,1.64);(41.0,28.79);(42.0,13.03);(43.0,99.99);(44.0,3.11);(45.0,1.51);(53.0,1.34);(55.0,24.3);(56.0,1.64);(57.0,1.74);(69.0,3.63);(70.0,66.38);(71.0,56.51);(72.0,2.06);(73.0,1.25);(85.0,1.13);(88.0,1.08);(89.0,11.5);(101.0,1.51);(115.0,2.66) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.135736644);(29.03857442,0.8127597513);(41.03857442,12.42017805);(42.04639902,2.456649927);(43.05422362,26.54764742);(44.05766763,0.9193956698);(44.06204822,1.172071944);(44.99710422,0.8851357963);(45.06987282,1.000914016);(55.05422362,3.7250103);(56.06204822,1.249628423);(57.06987282,4.480851126);(69.06987282,1.583348884);(70.04131312,1.263909455);(70.07769742,2.358636563);(71.04913772,17.67446231);(71.08552202,3.59710852);(72.05256654,0.8165730198);(72.05696232,0.7645033524);(72.09334662,0.9067916568);(73.06478692,0.8441189505);(87.08043612,1.460069328);(88.05187642,1.568405036);(88.08826072,1.097461661);(89.05970102,1.130901658);(114.0675256,0.7828840808);(115.0753502,1.81499229);(116.0831748,1.323526685);(142.098824,1.074221393);(143.1066486,1.834779458);(158.1301224,1.297326632) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.168974611);(41.03857442,6.737533051);(42.04639902,2.112837729);(43.05422362,23.35394448);(44.05766763,0.8087916449);(44.06204822,1.008038548);(45.06987282,0.8608344535);(55.05422362,3.374855506);(56.06204822,1.07474087);(57.06987282,4.199680303);(69.06987282,1.754728892);(70.04131312,1.591054259);(70.07769742,2.647403591);(71.04913772,15.23261008);(71.08552202,3.299947449);(87.08043612,1.255730224);(88.05187642,1.348904172);(88.08826072,0.9438700967);(89.05970102,0.9726301109);(115.0753502,1.560981133);(116.0831748,1.138296948);(142.098824,0.9238823418);(143.1066486,1.577999055);(158.1301224,1.115763636) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0448940455);(29.03912516,0.0784903493);(31.05477522,0.0108475814);(41.03912516,0.7007593942);(43.05477522,0.4624739349);(45.07042529,0.2642983042);(55.01838972,0.0602796147);(55.05477522,0.0962605523);(57.07042529,0.8916474294);(59.08607535,0.2347018257);(69.07042529,1.860506593);(71.04968984,18.93339948);(71.08607535,15.32144485);(73.06533991,0.6624959485);(73.10172542,0.8621188436);(75.08098997,0.3748365722);(85.06533991,0.0289948398);(87.04460446,0.0939031439);(87.08098997,0.0364096626);(89.06025453,0.9893928152);(89.09664004,0.612170887);(91.07590459,0.0505066183);(99.08098997,0.0109832755);(101.0602545,0.2749096075);(103.0759046,0.1368601699);(115.0759046,0.2097044196);(117.0915547,0.8233241224);(119.1072047,0.0732439005);(141.1279402,1.552524953);(143.1072047,0.580113203);(159.1385048,53.66750307) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.3494858301);(29.03912516,0.2019592269);(31.01838972,0.0911036673);(31.05477522,0.4591514715);(41.03912516,3.162386717);(43.05477522,4.700576755);(45.07042529,1.497883943);(53.03912516,0.0994033732);(55.01838972,1.579871146);(55.05477522,1.260809103);(57.07042529,0.7221065583);(59.08607535,0.2077661717);(69.07042529,2.933010078);(71.04968984,21.72610259);(71.08607535,40.50004555);(73.06533991,0.3185979535);(73.10172542,0.3296054167);(75.08098997,0.0972884816);(87.04460446,0.3309591113);(87.08098997,0.1343064094);(89.06025453,1.476548725);(89.09664004,1.100646562);(99.08098997,0.2287431251);(101.0602545,1.15852752);(103.0759046,0.2614153129);(115.0759046,0.9033922796);(117.0915547,1.955509156);(119.1072047,0.4126363723);(141.1279402,1.675607821);(143.1072047,0.719512352);(159.1385048,9.405041219) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.3521977039);(27.0234751,0.5453111769);(29.03912516,0.428183568);(41.03912516,12.22650468);(43.05477522,4.97507757);(45.07042529,0.7363081837);(53.03912516,0.8909884208);(55.01838972,12.54301037);(55.05477522,12.54374518);(57.03403978,1.033467463);(57.07042529,7.532780652);(59.04968984,0.1653974155);(59.08607535,1.970493504);(69.07042529,2.789982036);(71.04968984,21.72763645);(71.08607535,14.90429771);(73.06533991,1.488696948);(73.10172542,0.8167330969);(75.08098997,0.5882991973);(85.06533991,0.1654136321);(87.04460446,0.1201472594);(87.08098997,0.1012963553);(89.06025453,0.1833799111);(89.09664004,0.1424813492);(91.07590459,0.0755055043);(101.0602545,0.2082139773);(103.0759046,0.0737723303);(119.1072047,0.0687462747);(141.1279402,0.1969879066);(143.1072047,0.3018452518);(159.1385048,0.1030989271) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.0135492589);(41.03912516,0.0362561903);(43.05477522,0.1449793816);(44.99765427,0.0095191752);(47.01330434,0.0088339414);(53.00273965,0.0313664759);(53.03912516,0.0190271349);(55.01838972,0.0236954408);(55.05477522,0.5225196003);(57.03403978,0.0055383021);(57.07042529,4.184145745);(67.05477522,0.4043190097);(69.03403978,9.735351218);(69.07042529,6.033469783);(71.01330434,0.0814070825);(71.04968984,0.2513500658);(71.08607535,0.244242259);(73.06533991,0.2259061775);(85.0289544,0.7498747707);(85.06533991,0.0313894441);(87.04460446,11.62464659);(87.08098997,1.996662217);(89.06025453,0.4260887977);(99.04460446,0.101046302);(101.0602545,0.130913063);(113.0602545,0.2296340774);(115.0759046,0.2556506801);(117.0915547,0.0335717612);(139.1122901,0.2559725244);(141.0915547,0.2692171795);(157.1228548,61.91985635) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.2216254929);(41.03912516,0.4171884495);(43.05477522,1.546787547);(44.99765427,0.4031231262);(47.01330434,0.1212366113);(53.00273965,0.0620797324);(55.01838972,0.1288501214);(55.05477522,0.6537746484);(57.03403978,0.0620128753);(57.07042529,4.610998933);(67.05477522,0.8125944468);(68.99765427,0.0487391708);(69.03403978,12.98208694);(69.07042529,3.970746699);(71.01330434,2.142117622);(71.04968984,0.5377686857);(71.08607535,0.6299067244);(73.06533991,0.9016106575);(85.0289544,5.033983201);(85.06533991,0.0499007945);(87.04460446,43.78607845);(87.08098997,1.509856037);(89.06025453,0.5831346013);(99.04460446,0.1205532295);(101.0602545,0.1744551177);(113.0602545,0.8511577485);(115.0759046,1.073998047);(117.0915547,0.1442997075);(139.1122901,0.6578719146);(141.0915547,0.3590094596);(157.1228548,15.40245321) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.5833047128);(41.03912516,2.121978338);(43.05477522,2.429329462);(44.99765427,4.502620981);(47.01330434,0.845796744);(53.00273965,1.968872507);(53.03912516,2.56845067);(55.01838972,1.069547575);(55.05477522,3.649065101);(57.03403978,0.5923858327);(57.07042529,7.149615354);(67.05477522,1.113873642);(68.99765427,0.5746445271);(69.03403978,14.32060147);(69.07042529,5.938518528);(71.01330434,6.80226375);(71.04968984,2.370843989);(71.08607535,0.9640904094);(73.0289544,0.4131460057);(73.06533991,0.5423497084);(85.0289544,3.616351722);(87.04460446,31.35259399);(87.08098997,1.333342706);(89.06025453,0.580775287);(97.06533991,0.2715364184);(99.04460446,0.5337917387);(101.0602545,0.5334478405);(113.0602545,0.3489938303);(115.0759046,0.3121022804);(117.0915547,0.278107184);(141.0915547,0.3176576987) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,70.25);(71.04914,71.87);(71.04914,71.87);(71.08553,100.0);(89.05971,43.93);(159.13796,14.25) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,70.9);(55.05423,50.62);(55.05423,50.62);(57.06988,13.67);(57.06988,13.67);(71.04914,100.0);(71.04914,100.0);(71.08553,65.56);(85.06479,10.2);(85.06479,10.2);(101.05971,13.57) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,56.64);(43.05423,100.0);(55.05423,96.16);(55.05423,96.16);(57.06988,24.16);(57.06988,24.16);(69.06988,36.1);(71.08553,59.38) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (85.06589,94.44);(87.04515,43.03);(87.08154,100.0);(157.1234,95.09) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (71.01385,10.94);(71.01385,10.94);(85.0295,48.31);(85.06589,25.43);(87.04515,100.0);(87.08154,20.3);(157.1234,33.31) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,9.86);(43.05532,28.17);(44.9982,7.11);(53.03967,11.73);(69.07097,10.39);(71.01385,27.69);(71.01385,27.69);(71.05024,17.38);(71.05024,17.38);(73.0295,7.06);(85.0295,52.62);(87.04515,100.0) |
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