Isovaleraldehyde
precursor
Showing entry for Isovaleraldehyde
Identification
- PhytoHub ID
- PHUB002521
- Name
- Isovaleraldehyde
- Systematic Name
- Not Available
- Synonyms
- 3-methylbutanal
- 3-methylbutyraldehyde
- Isoamyl aldehyde
- Isopentaldehyde
- Isovaleral
- CAS Number
- 590-86-3
- Average Mass
- 86.134
- Monoisotopic Mass
- 86.073164942
- Chemical Formula
- C5H10O
- IUPAC Name
- Not Available
- InChI Key
- YGHRJJRRZDOVPD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
- SMILES
[H]C(=O)CC(C)C
- Structure
Structure for Isovaleraldehyde
Calculated Properties
- Solubility (ALOGPS)
- 1.70e+01 g/l
- LogS (ALOGPS)
- -0.71
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -6.950085545908737
- pKa (strongest acidic)
- 18.302571478581456
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- 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
- Alpha-hydrogen aldehydes
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Short-chain aldehydes"]
- External Descriptor Annotations
- ["a small molecule", "methylbutanal"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-hydrogen aldehyde", "Hydrocarbon derivative", "Organic oxide", "Short-chain aldehyde"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.21);(15.0,6.09);(26.0,2.76);(27.0,38.9);(28.0,3.09);(29.0,36.36);(31.0,1.24);(37.0,1.58);(38.0,3.63);(39.0,28.51);(40.0,4.14);(41.0,74.13);(42.0,15.33);(43.0,64.42);(44.0,99.99);(45.0,12.65);(50.0,1.61);(51.0,1.61);(53.0,3.38);(55.0,3.31);(56.0,2.08);(57.0,20.3);(58.0,42.79);(59.0,1.93);(60.0,3.38);(68.0,1.13);(69.0,1.15);(71.0,17.68);(85.0,1.63);(86.0,7.44) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,11.7);(28.0,1.4);(29.0,20.6);(39.0,0.23);(41.0,46.0);(42.0,11.0);(43.0,57.2);(44.0,99.99);(45.0,13.7);(53.0,1.4);(55.0,1.8);(56.0,0.16);(57.0,19.5);(58.0,51.0);(59.0,2.1);(60.0,0.53);(68.0,1.4);(69.0,1.1);(71.0,17.8);(72.0,0.11);(85.0,1.8);(86.0,7.1);(87.0,1.1) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.21);(15.0,6.09);(26.0,2.76);(27.0,38.9);(28.0,3.09);(29.0,36.36);(31.0,1.24);(37.0,1.58);(38.0,3.63);(39.0,28.51);(40.0,4.14);(41.0,74.13);(42.0,15.33);(43.0,64.42);(44.0,99.99);(45.0,12.65);(50.0,1.61);(51.0,1.61);(53.0,3.38);(55.0,3.31);(56.0,2.08);(57.0,20.3);(58.0,42.79);(59.0,1.93);(60.0,3.38);(68.0,1.13);(69.0,1.15);(71.0,17.68);(85.0,1.63);(86.0,7.44) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (27.0,11.7);(28.0,1.4);(29.0,20.6);(39.0,0.23);(41.0,46.0);(42.0,11.0);(43.0,57.2);(44.0,99.99);(45.0,13.7);(53.0,1.4);(55.0,1.8);(56.0,0.16);(57.0,19.5);(58.0,51.0);(59.0,2.1);(60.0,0.53);(68.0,1.4);(69.0,1.1);(71.0,17.8);(72.0,0.11);(85.0,1.8);(86.0,7.1);(87.0,1.1) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.347210024);(29.00219012,5.779585423);(29.03857442,0.5577187472);(30.01001472,0.7302928624);(31.01783932,0.4813165721);(39.02292522,0.392825479);(40.03074982,0.895867629);(41.03857442,10.59812263);(42.01001472,2.76948049);(42.04639902,4.370430821);(43.01783932,4.774254439);(43.05422362,17.40470304);(44.02566392,3.968275009);(44.05766763,0.6027580657);(44.06204822,1.905067246);(45.03348852,1.762278752);(45.06987282,1.553413389);(46.04131312,1.475231392);(47.04913772,1.008658176);(54.04639902,0.6569976547);(55.05422362,3.762612603);(56.06204822,4.235568207);(57.06987282,8.293060453);(58.07769742,1.872714266);(68.06204822,0.7473444021);(69.06987282,1.750915771);(70.04131312,1.614449122);(71.04913772,3.401970339);(85.06478692,1.43485505);(86.07261152,9.313296968);(87.0760483,0.5387249794) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,5.539349952);(41.03857442,10.15759882);(42.01001472,2.654363678);(42.04639902,4.188768569);(43.01783932,4.575806769);(43.05422362,16.68125547);(44.02566392,3.80332885);(44.06204822,1.825880817);(45.03348852,1.6890275);(55.05422362,3.606215051);(56.06204822,4.059511682);(57.06987282,7.948349347);(58.07769742,1.794872629);(71.04913772,3.26056332);(86.07261152,8.926178495) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (86.95,100.0);(87.52,15.788) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (86.39,88.657);(86.91,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (45.17,12.889);(85.02,32.067);(86.27,48.122);(87.06,100.0);(87.5,32.681) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (14.0,0.012012012);(15.0,0.0610610611);(26.0,0.028028028);(27.0,0.3893893894);(28.0,0.031031031);(29.0,0.3643643644);(31.0,0.012012012);(37.0,0.016016016);(38.0,0.036036036);(39.0,0.2852852853);(40.0,0.041041041);(41.0,0.7417417417);(42.0,0.1531531532);(43.0,0.6446446446);(44.0,1.0);(45.0,0.1271271271);(50.0,0.016016016);(51.0,0.016016016);(53.0,0.034034034);(55.0,0.033033033);(56.0,0.021021021);(57.0,0.2032032032);(58.0,0.4284284284);(59.0,0.019019019);(60.0,0.034034034);(68.0,0.011011011);(69.0,0.012012012);(71.0,0.1771771772);(85.0,0.016016016);(86.0,0.0740740741) | |
| LC-MS/MS | EI-B (HITACHI RMU-6M) | Positive | Not Available | View Spectrum | (27.0,0.1171171171);(28.0,0.014014014);(29.0,0.2062062062);(39.0,0.002002002);(41.0,0.4604604605);(42.0,0.1101101101);(43.0,0.5725725726);(44.0,1.0);(45.0,0.1371371371);(53.0,0.014014014);(55.0,0.018018018);(56.0,0.002002002);(57.0,0.1951951952);(58.0,0.5105105105);(59.0,0.021021021);(60.0,0.005005005);(68.0,0.014014014);(69.0,0.011011011);(71.0,0.1781781782);(72.0,0.001001001);(85.0,0.018018018);(86.0,0.0710710711);(87.0,0.011011011) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0148468314);(19.01838972,0.0052942571);(27.0234751,0.2815661895);(29.03912516,0.2272960994);(31.01838972,0.0251174862);(41.03912516,1.17010507);(43.01838972,1.362083673);(43.05477522,1.259663108);(45.03403978,4.982894733);(45.07042529,0.4985728687);(47.04968984,0.4124376411);(53.03912516,0.1204019558);(55.01838972,0.000781501);(57.07042529,4.785054087);(69.07042529,18.84463947);(71.04968984,0.4128157993);(87.08098997,65.59642923) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0168316274);(19.01838972,0.1421858198);(27.0234751,0.6975970482);(29.03912516,0.1817826038);(31.01838972,0.0345965286);(41.03912516,9.230093679);(43.01838972,5.27625079);(43.05477522,14.85602158);(45.03403978,16.07885883);(45.07042529,7.256143165);(47.04968984,0.9935694587);(53.03912516,0.6286438383);(55.01838972,0.0070856594);(57.07042529,7.53358452);(69.07042529,15.22185876);(71.04968984,0.5030002312);(87.08098997,21.34189586) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.2670522232);(19.01838972,0.0115491906);(27.0234751,4.163474591);(29.03912516,2.209630318);(31.01838972,0.2033208766);(41.03912516,28.51059666);(43.01838972,3.328364925);(43.05477522,12.72565779);(45.03403978,2.5833312);(45.07042529,7.61448993);(47.04968984,1.029959655);(53.03912516,6.383812342);(55.01838972,0.6311157518);(57.07042529,18.65362761);(69.07042529,7.513636273);(71.04968984,2.657948331);(87.08098997,1.512432335) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0117197046);(17.00273965,0.064774912);(25.00782503,0.020359784);(29.00273965,0.7890179706);(39.0234751,0.008336738);(41.00273965,0.5852848854);(41.03912516,0.0709245395);(43.01838972,1.509716265);(43.05477522,0.1303969365);(45.03403978,0.1273296018);(51.0234751,0.0018755851);(53.00273965,0.0003054033);(55.05477522,0.4885516377);(67.05477522,5.352579024);(69.03403978,0.1253994132);(85.06533991,90.7134276) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0196811952);(17.00273965,0.9081765435);(25.00782503,0.289048313);(29.00273965,1.595084615);(39.0234751,0.0259889425);(41.00273965,2.542005705);(41.03912516,0.0808772287);(43.01838972,6.620192864);(43.05477522,0.1439212464);(45.03403978,0.3852469273);(51.0234751,0.0284298962);(53.00273965,0.0007314271);(55.05477522,1.932594384);(67.05477522,10.25757296);(69.03403978,0.3536505688);(85.06533991,74.81679719) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.1629601282);(17.00273965,0.233953339);(25.00782503,1.274721287);(29.00273965,4.891022805);(39.0234751,0.5887187317);(41.00273965,22.85769785);(41.03912516,1.15210031);(43.01838972,17.737961);(43.05477522,1.561832357);(45.03403978,2.277260053);(51.0234751,1.92149053);(53.00273965,0.8435933492);(55.05477522,5.090024748);(67.05477522,20.35595222);(69.03403978,6.967837012);(85.06533991,12.08287428) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0148468314);(19.01838972,0.0052942571);(27.0234751,0.2815661895);(29.03912516,0.2272960994);(31.01838972,0.0251174862);(41.03912516,1.17010507);(43.01838972,1.362083673);(43.05477522,1.259663108);(45.03403978,4.982894733);(45.07042529,0.4985728687);(47.04968984,0.4124376411);(53.03912516,0.1204019558);(55.01838972,0.000781501);(57.07042529,4.785054087);(69.07042529,18.84463947);(71.04968984,0.4128157993);(87.08098997,65.59642923) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0168316274);(19.01838972,0.1421858198);(27.0234751,0.6975970482);(29.03912516,0.1817826038);(31.01838972,0.0345965286);(41.03912516,9.230093679);(43.01838972,5.27625079);(43.05477522,14.85602158);(45.03403978,16.07885883);(45.07042529,7.256143165);(47.04968984,0.9935694587);(53.03912516,0.6286438383);(55.01838972,0.0070856594);(57.07042529,7.53358452);(69.07042529,15.22185876);(71.04968984,0.5030002312);(87.08098997,21.34189586) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.2670522232);(19.01838972,0.0115491906);(27.0234751,4.163474591);(29.03912516,2.209630318);(31.01838972,0.2033208766);(41.03912516,28.51059666);(43.01838972,3.328364925);(43.05477522,12.72565779);(45.03403978,2.5833312);(45.07042529,7.61448993);(47.04968984,1.029959655);(53.03912516,6.383812342);(55.01838972,0.6311157518);(57.07042529,18.65362761);(69.07042529,7.513636273);(71.04968984,2.657948331);(87.08098997,1.512432335) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0117197046);(17.00273965,0.064774912);(25.00782503,0.020359784);(29.00273965,0.7890179706);(39.0234751,0.008336738);(41.00273965,0.5852848854);(41.03912516,0.0709245395);(43.01838972,1.509716265);(43.05477522,0.1303969365);(45.03403978,0.1273296018);(51.0234751,0.0018755851);(53.00273965,0.0003054033);(55.05477522,0.4885516377);(67.05477522,5.352579024);(69.03403978,0.1253994132);(85.06533991,90.7134276) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0196811952);(17.00273965,0.9081765435);(25.00782503,0.289048313);(29.00273965,1.595084615);(39.0234751,0.0259889425);(41.00273965,2.542005705);(41.03912516,0.0808772287);(43.01838972,6.620192864);(43.05477522,0.1439212464);(45.03403978,0.3852469273);(51.0234751,0.0284298962);(53.00273965,0.0007314271);(55.05477522,1.932594384);(67.05477522,10.25757296);(69.03403978,0.3536505688);(85.06533991,74.81679719) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.1629601282);(17.00273965,0.233953339);(25.00782503,1.274721287);(29.00273965,4.891022805);(39.0234751,0.5887187317);(41.00273965,22.85769785);(41.03912516,1.15210031);(43.01838972,17.737961);(43.05477522,1.561832357);(45.03403978,2.277260053);(51.0234751,1.92149053);(53.00273965,0.8435933492);(55.05477522,5.090024748);(67.05477522,20.35595222);(69.03403978,6.967837012);(85.06533991,12.08287428) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (85.06589,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (67.05532,16.14);(69.03459,9.09);(83.05024,9.15);(85.06589,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,51.14);(67.01894,15.55);(69.03459,25.42) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,100.0);(57.06988,8.91);(69.06988,35.1) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,31.6);(43.01784,46.29);(43.05423,100.0);(69.06988,40.78) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,100.0);(43.01784,18.73);(43.05423,16.09);(53.03858,28.05);(69.06988,39.15) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | 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