PhytoHub: Showing entry for Menthyl isovalerate

Menthyl isovalerate

Identification

PhytoHub ID

PHUB002812

Name

Menthyl isovalerate

Systematic Name

Not Available

Synonyms

Menthol isovalerate

CAS Number

16409-46-4

Average Mass

240.387

Monoisotopic Mass

240.208930142

Chemical Formula

C₁₅H₂₈O₂

IUPAC Name

Not Available

InChI Key

VYQSSWZYPCCBRN-HZSPNIEDSA-N

InChI Identifier

InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1

SMILES

CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 565690
FooDB (Compounds): FDB016218
HMDB: HMDB0037211

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.397350171);(39.02292522,0.9370076159);(41.03857442,1.83247009);(42.04639902,1.330752207);(43.01783932,1.101866671);(43.05422362,3.365166939);(55.05422362,5.712857768);(56.06204822,2.718713046);(57.06987282,6.979829603);(69.06987282,2.418598753);(81.06987282,1.022099803);(83.08552202,2.368276821);(84.05696232,0.9294214304);(84.09334662,1.005655509);(85.06478692,5.436791466);(85.10117122,0.9200899917);(101.059701,0.9041287555);(102.0675256,0.8682406332);(111.1168204,1.45333866);(125.1324696,1.25470262);(137.1324696,1.577718982);(138.1402942,1.800932041);(139.1481188,2.904435539);(140.1559434,1.108306942);(155.1430329,0.9939160139);(183.137947,2.36993394);(196.1457716,1.081084285);(197.1535962,2.728710904);(198.1614208,1.460777727);(224.17707,0.9868909598);(225.1848946,4.693432154)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,2.397350171);(39.02292522,0.9370076159);(41.03857442,1.83247009);(42.04639902,1.330752207);(43.01783932,1.101866671);(43.05422362,3.365166939);(55.05422362,5.712857768);(56.06204822,2.718713046);(57.06987282,6.979829603);(69.06987282,2.418598753);(81.06987282,1.022099803);(83.08552202,2.368276821);(84.05696232,0.9294214304);(84.09334662,1.005655509);(85.06478692,5.436791466);(85.10117122,0.9200899917);(101.059701,0.9041287555);(102.0675256,0.8682406332);(111.1168204,1.45333866);(125.1324696,1.25470262);(137.1324696,1.577718982);(138.1402942,1.800932041);(139.1481188,2.904435539);(140.1559434,1.108306942);(155.1430329,0.9939160139);(183.137947,2.36993394);(196.1457716,1.081084285);(197.1535962,2.728710904);(198.1614208,1.460777727);(224.17707,0.9868909598);(225.1848946,4.693432154)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05422664,1.836895655);(57.06987671,4.383519132);(67.05422664,2.133651851);(85.06479133,13.11232059);(139.148127,10.59040902);(157.1586917,9.568381541);(199.1692564,3.366208585);(223.2056419,3.529891778);(241.2162066,31.61360078)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03857658,4.622568379);(43.05422664,12.94448129);(45.0334912,1.618832183);(45.06987671,3.498456839);(55.05422664,2.316504455);(57.06987671,9.542077563);(67.05422664,3.237993899);(69.06987671,1.618450801);(71.08552677,1.381741882);(83.08552677,1.486656194);(85.06479133,8.062411611);(113.0960915,1.204755498);(115.1117415,1.297162857);(137.132477,1.538910087);(139.148127,10.10934277);(157.1586917,9.763728596);(197.1536063,1.359744627);(199.1692564,1.799210076);(241.2162066,3.004615555)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,2.840825798);(41.03857658,8.269775214);(43.05422664,3.55523366);(45.06987671,1.561876521);(53.03857658,1.327739659);(55.05422664,12.94159122);(57.06987671,12.39670851);(59.08552677,2.137633784);(67.05422664,5.793178554);(69.06987671,5.688331864);(71.08552677,3.514144868);(81.06987671,1.336766898);(83.08552677,3.285639655);(85.06479133,1.406788132);(85.10117684,2.233089047);(111.1168269,1.653138647);(127.148127,1.695429487);(137.132477,2.565568954);(139.148127,2.600833493);(141.1637771,1.381720581);(225.1849065,2.045862427)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(57.07097387,5.819791755);(83.05023842,6.929736842);(101.0608031,2.854875941);(137.1335741,4.565821702);(155.1441388,22.00661813);(239.2016537,51.30238839)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(57.07097387,7.530693929);(83.05023842,8.956053174);(101.0608031,7.404420623);(137.1335741,3.994185606);(155.1441388,37.02306202);(239.2016537,15.3312454)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,2.572973009);(41.03967374,1.481026018);(43.0189383,1.988436362);(55.0553238,4.095167692);(57.07097387,6.518234261);(67.0189383,2.242141873);(69.07097387,1.287876402);(83.05023842,7.482557851);(101.0608031,2.458682315);(111.0815386,3.488369631);(111.1179241,1.412326243);(113.0971886,3.575396319);(121.102274,1.34258348);(123.1179241,2.395321288);(125.1335741,3.099250893);(137.1335741,2.683418303);(139.1128387,13.58449297);(153.1284887,2.030201942);(155.1441388,16.94387092)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.08553,56.52);(95.08553,56.52);(95.08553,56.52);(97.10118,100.0);(97.10118,100.0);(99.11683,16.88);(99.11683,16.88);(139.14813,19.63);(139.14813,19.63);(139.14813,19.63);(139.14813,19.63)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,19.05);(43.01784,9.08);(43.05423,84.26);(55.05423,7.57);(55.05423,7.57);(57.06988,56.17);(57.06988,56.17);(61.02841,7.53);(69.06988,17.23);(69.06988,17.23);(71.08553,13.35);(81.06988,8.0);(81.06988,8.0);(81.06988,8.0);(83.08553,21.77);(83.08553,21.77);(83.08553,21.77);(85.06479,24.0);(85.10118,11.95);(85.10118,11.95);(95.08553,41.5);(95.08553,41.5);(95.08553,41.5);(97.10118,100.0);(97.10118,100.0);(99.11683,18.88);(99.11683,18.88);(113.13248,8.42);(123.11683,24.57);(123.11683,24.57);(123.11683,24.57);(123.11683,24.57);(125.13248,14.18);(125.13248,14.18);(125.13248,14.18);(137.13248,6.81);(137.13248,6.81);(137.13248,6.81);(137.13248,6.81);(139.14813,52.47);(139.14813,52.47);(139.14813,52.47);(139.14813,52.47);(157.15869,21.16);(157.15869,21.16);(157.15869,21.16);(157.15869,21.16);(157.15869,21.16);(157.15869,21.16);(157.15869,21.16)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,100.0);(43.05423,80.57);(55.05423,33.75);(55.05423,33.75);(57.06988,38.13);(57.06988,38.13);(67.05423,30.76);(67.05423,30.76);(69.06988,74.46);(69.06988,74.46);(71.08553,12.9);(81.06988,14.26);(81.06988,14.26);(81.06988,14.26);(83.08553,27.56);(83.08553,27.56);(83.08553,27.56);(85.06479,16.87);(93.06988,30.41);(93.06988,30.41);(93.06988,30.41);(93.06988,30.41);(95.08553,31.56);(95.08553,31.56);(95.08553,31.56);(97.10118,18.4);(97.10118,18.4);(125.13248,11.58);(125.13248,11.58);(125.13248,11.58);(127.14813,11.76);(139.14813,30.31);(139.14813,30.31);(139.14813,30.31);(139.14813,30.31)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(139.14922,10.29);(139.14922,10.29);(139.14922,10.29);(155.14414,17.82);(155.14414,17.82);(155.14414,17.82);(155.14414,17.82);(155.14414,17.82);(239.20165,100.0);(239.20165,100.0);(239.20165,100.0);(239.20165,100.0);(239.20165,100.0);(239.20165,100.0);(239.20165,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,15.11);(65.03967,11.82);(67.01894,12.31);(81.03459,10.54);(83.05024,100.0);(99.04515,15.76);(99.04515,15.76);(101.0608,52.26);(139.14922,16.9);(139.14922,16.9);(139.14922,16.9);(155.14414,42.36);(155.14414,42.36);(155.14414,42.36);(155.14414,42.36);(155.14414,42.36)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,82.05);(43.01894,6.52);(44.9982,16.13);(59.01385,34.83);(67.01894,100.0);(69.03459,16.38);(69.07097,10.78);(71.05024,19.82);(81.03459,23.39);(83.01385,8.07);(83.05024,24.9);(101.0608,27.42);(119.08662,11.02);(119.08662,11.02);(119.08662,11.02);(123.11792,24.35);(123.11792,24.35);(123.11792,24.35);(125.13357,7.68);(133.10227,11.13);(135.11792,15.13);(135.11792,15.13);(135.11792,15.13);(137.13357,13.89);(139.11284,10.88);(139.11284,10.88);(149.09719,13.68);(151.11284,11.01);(151.11284,11.01);(153.12849,11.45);(153.12849,11.45);(155.14414,23.0);(155.14414,23.0);(155.14414,23.0);(155.14414,23.0);(155.14414,23.0);(181.1234,19.54);(181.1234,19.54);(181.1234,19.54);(181.1234,19.54);(181.1234,19.54);(181.1234,19.54);(181.15979,6.89)

Food Sources

	Name	Group
	Peppermint	Herbs and Spices	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

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Showing entry for Menthyl isovalerate