PhytoHub: Showing entry for Butyl butyrate

Butyl butyrate

Identification

PhytoHub ID

PHUB001527

Name

Butyl butyrate

Systematic Name

Not Available

Synonyms

n-butyl butanoate

CAS Number

Not Available

Average Mass

144.214

Monoisotopic Mass

144.115029755

Chemical Formula

C₈H₁₆O₂

IUPAC Name

butyl butanoate

InChI Key

XUPYJHCZDLZNFP-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

SMILES

CCCCOC(=O)CCC

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.36e+00 g/l
LogS (ALOGPS): -2.02
LogP (ALOGPS): 2.82
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 6
Polar Surface Area: 26.3
Refractivity: 40.514300000000006
Polarizability: 17.34434242152357
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -7.032619365198107
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: Fatty Acyls
Super-class: Lipids and lipid-like molecules
Sub-class: Fatty acid esters
Direct Parent Name: Fatty acid esters
Alternative Parent Names: ["Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["Wax monoesters", "butyrate ester"]
Substituent Names: ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty 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	(26.0,1.34);(27.0,17.85);(29.0,23.19);(31.0,2.04);(39.0,12.58);(40.0,2.67);(41.0,60.08);(42.0,11.6);(43.0,99.99);(44.0,4.01);(45.0,2.25);(55.0,12.51);(56.0,70.48);(57.0,22.14);(60.0,12.09);(61.0,2.11);(70.0,1.05);(71.0,81.94);(72.0,3.37);(73.0,6.54);(88.0,3.16);(89.0,35.84);(90.0,1.48);(101.0,4.43)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.88);(26.0,1.68);(27.0,21.96);(28.0,6.32);(29.0,24.17);(31.0,2.18);(39.0,9.34);(40.0,1.61);(41.0,35.77);(42.0,5.06);(43.0,60.09);(44.0,1.98);(45.0,1.47);(55.0,7.59);(56.0,63.43);(57.0,19.82);(60.0,11.4);(61.0,2.07);(70.0,1.35);(71.0,99.99);(72.0,4.85);(73.0,7.22);(88.0,6.87);(89.0,60.61);(90.0,2.94);(101.0,6.87);(116.0,2.37);(144.0,0.39)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.06);(28.0,1.41);(29.0,6.53);(41.0,12.88);(42.0,1.41);(43.0,31.04);(44.0,1.06);(55.0,5.47);(56.0,68.96);(57.0,18.34);(60.0,10.76);(61.0,2.29);(70.0,1.06);(71.0,99.99);(72.0,4.94);(73.0,7.23);(88.0,7.76);(89.0,66.32);(90.0,3.17);(101.0,7.97);(115.0,1.06);(117.0,3.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.17);(26.0,2.42);(27.0,33.98);(28.0,9.21);(29.0,34.56);(30.0,1.03);(31.0,2.4);(39.0,14.89);(40.0,2.04);(41.0,47.47);(42.0,12.77);(43.0,69.48);(44.0,2.85);(45.0,2.42);(55.0,10.69);(56.0,56.29);(57.0,20.05);(60.0,12.38);(61.0,1.88);(70.0,1.16);(71.0,99.99);(72.0,3.82);(73.0,8.35);(88.0,4.3);(89.0,48.89);(90.0,1.93);(101.0,4.91);(116.0,1.18)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,1.34);(27.0,17.85);(29.0,23.19);(31.0,2.04);(39.0,12.58);(40.0,2.67);(41.0,60.08);(42.0,11.6);(43.0,99.99);(44.0,4.01);(45.0,2.25);(55.0,12.51);(56.0,70.48);(57.0,22.14);(60.0,12.09);(61.0,2.11);(70.0,1.05);(71.0,81.94);(72.0,3.37);(73.0,6.54);(88.0,3.16);(89.0,35.84);(90.0,1.48);(101.0,4.43)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,1.88);(26.0,1.68);(27.0,21.96);(28.0,6.32);(29.0,24.17);(31.0,2.18);(39.0,9.34);(40.0,1.61);(41.0,35.77);(42.0,5.06);(43.0,60.09);(44.0,1.98);(45.0,1.47);(55.0,7.59);(56.0,63.43);(57.0,19.82);(60.0,11.4);(61.0,2.07);(70.0,1.35);(71.0,99.99);(72.0,4.85);(73.0,7.22);(88.0,6.87);(89.0,60.61);(90.0,2.94);(101.0,6.87);(116.0,2.37);(144.0,0.39)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.06);(28.0,1.41);(29.0,6.53);(41.0,12.88);(42.0,1.41);(43.0,31.04);(44.0,1.06);(55.0,5.47);(56.0,68.96);(57.0,18.34);(60.0,10.76);(61.0,2.29);(70.0,1.06);(71.0,99.99);(72.0,4.94);(73.0,7.23);(88.0,7.76);(89.0,66.32);(90.0,3.17);(101.0,7.97);(115.0,1.06);(117.0,3.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.17);(26.0,2.42);(27.0,33.98);(28.0,9.21);(29.0,34.56);(30.0,1.03);(31.0,2.4);(39.0,14.89);(40.0,2.04);(41.0,47.47);(42.0,12.77);(43.0,69.48);(44.0,2.85);(45.0,2.42);(55.0,10.69);(56.0,56.29);(57.0,20.05);(60.0,12.38);(61.0,1.88);(70.0,1.16);(71.0,99.99);(72.0,3.82);(73.0,8.35);(88.0,4.3);(89.0,48.89);(90.0,1.93);(101.0,4.91);(116.0,1.18)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8132439021);(27.02292522,8.671801819);(28.03074982,4.032328088);(29.03857442,8.13750299);(30.04639902,1.018448264);(31.05422362,0.8766455786);(41.03857442,4.434937976);(42.04639902,2.345394473);(43.01783932,0.8141387593);(43.05422362,13.03580905);(44.06204822,0.870155512);(54.04639902,0.8595642864);(55.05422362,3.721536023);(56.06204822,9.468901479);(57.06987282,15.27891488);(58.07769742,2.277746507);(59.08552202,0.9847901837);(71.04913772,1.946261339);(73.06478692,1.330822108);(74.07261152,1.571932505);(86.03622722,1.360394489);(88.05187642,1.875750345);(89.05970102,1.100760295);(101.059701,2.122538838);(114.0675256,1.997242856);(115.0753502,1.485427202);(116.0831748,1.299133182);(117.0909994,0.8558862102);(128.0831748,1.328060316);(129.0909994,2.002598094);(144.1144732,2.081332448)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,7.121401744);(28.03074982,2.610378047);(29.03857442,5.26791439);(41.03857442,2.866156413);(42.04639902,1.509907503);(43.05422362,8.31514887);(55.05422362,2.389526238);(56.06204822,6.115705478);(57.06987282,7.40946312);(58.07769742,1.46412962);(70.04131312,2.027602698);(71.04913772,24.71569677);(72.05256654,1.141883176);(72.05696232,1.226840238);(88.05187642,1.195408735);(101.059701,1.801115287);(114.0675256,1.292940156);(129.0909994,1.783930105)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,7.121401744);(28.03074982,2.610378047);(29.03857442,5.26791439);(41.03857442,2.866156413);(42.04639902,1.509907503);(43.05422362,8.31514887);(55.05422362,2.389526238);(56.06204822,6.115705478);(57.06987282,7.40946312);(58.07769742,1.46412962);(70.04131312,2.027602698);(71.04913772,24.71569677);(72.05256654,1.141883176);(72.05696232,1.226840238);(88.05187642,1.195408735);(101.059701,1.801115287);(114.0675256,1.292940156);(129.0909994,1.783930105)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.1912310238);(27.0234751,0.2184192898);(29.03912516,0.2386424313);(31.05477522,0.1025892235);(41.03912516,0.189429447);(43.01838972,0.1340446101);(43.05477522,0.5441811068);(45.03403978,0.0720312718);(45.07042529,0.1319852458);(53.03912516,2.252679134);(55.01838972,0.0329841438);(55.05477522,1.801564253);(57.07042529,15.27218507);(59.08607535,0.8137906043);(69.03403978,0.0397760726);(71.04968984,16.39778883);(73.06533991,0.1037397314);(75.08098997,2.621416993);(85.06533991,0.0360525551);(87.04460446,0.0677336843);(89.06025453,0.8294416616);(91.07590459,0.0489540327);(101.0602545,0.6965023847);(103.0759046,0.4313810768);(105.0915547,0.3211680386);(115.0759046,0.6455492527);(117.0915547,1.148189843);(119.1072047,0.1743757292);(127.1122901,5.081924356);(129.0915547,0.4407519362);(145.1228548,48.91949697)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0551970819);(27.0234751,0.4377562981);(29.03912516,1.190900924);(31.05477522,0.1973236026);(41.03912516,1.249516162);(43.01838972,0.3323562342);(43.05477522,1.602792529);(45.03403978,0.543790079);(45.07042529,0.3503363961);(53.03912516,6.28524265);(55.01838972,0.3191982836);(55.05477522,3.166353458);(57.03403978,0.042958413);(57.07042529,43.10398297);(59.04968984,0.0925317976);(59.08607535,0.3115711753);(69.03403978,0.1576628534);(71.04968984,19.3033675);(73.06533991,0.3066226267);(75.08098997,5.879229132);(85.06533991,0.043553818);(87.04460446,0.2847932467);(89.06025453,1.529374426);(101.0602545,0.4285206634);(103.0759046,0.2120173114);(115.0759046,0.5109986082);(117.0915547,0.8432821935);(119.1072047,0.0522823041);(127.1122901,2.370206868);(129.0915547,0.3923253712);(145.1228548,8.40395502)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.4124661587);(27.0234751,3.607519091);(29.03912516,2.777201419);(31.05477522,0.4036226145);(41.03912516,14.26726488);(43.01838972,1.212247756);(43.05477522,9.307060552);(45.03403978,0.5419205668);(45.07042529,1.995548132);(53.03912516,5.245811045);(55.01838972,1.665104337);(55.05477522,5.978249906);(57.07042529,36.15072109);(59.04968984,0.6587489292);(59.08607535,1.968338277);(69.03403978,0.5212466525);(71.04968984,7.704998394);(73.06533991,0.295097204);(75.08098997,0.6713932411);(85.06533991,0.4751593998);(87.04460446,0.1884527791);(87.08098997,0.1922259062);(89.06025453,0.3112537657);(101.0602545,0.6789469631);(103.0759046,0.2769213613);(105.0915547,0.2782128344);(115.0759046,1.021454879);(117.0915547,0.3273823469);(127.1122901,0.2762853294);(129.0915547,0.3999488836);(145.1228548,0.1891953026)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(29.00273965,0.0701302236);(39.0234751,0.0821077724);(41.00273965,0.2691632477);(41.03912516,0.408954809);(43.01838972,0.1719870801);(43.05477522,2.179371424);(45.03403978,0.0154307078);(51.0234751,0.3085718763);(53.00273965,0.0809887951);(53.03912516,0.3300391114);(55.05477522,4.921152363);(57.03403978,0.0364892514);(57.07042529,0.1918521774);(59.01330434,0.0523878379);(61.0289544,0.0218408117);(69.03403978,28.60489907);(71.01330434,0.0488997487);(71.04968984,0.1289643415);(73.06533991,6.211858775);(85.0289544,0.5772179363);(87.04460446,8.361996069);(89.06025453,0.3311114928);(97.06533991,0.0153965645);(99.04460446,0.2507269906);(101.0602545,0.2458077728);(113.0602545,0.2931400091);(115.0759046,1.218182609);(117.0915547,0.0342561267);(125.09664,0.4743598182);(127.0759046,0.2124029253);(143.1072047,43.85031226)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(29.00273965,0.3613958883);(31.01838972,0.154754529);(39.0234751,0.4554527822);(41.00273965,0.8829428528);(41.03912516,1.058553596);(43.01838972,0.817123178);(43.05477522,6.479505811);(44.99765427,0.3452253082);(45.03403978,0.1382819762);(51.0234751,1.442151423);(53.03912516,0.7556161494);(55.05477522,3.977858864);(57.03403978,0.1066617483);(57.07042529,0.494060862);(59.01330434,0.7308132869);(61.0289544,0.0969486349);(67.01838972,0.1946572544);(69.03403978,26.19832321);(71.01330434,0.3527452571);(71.04968984,0.4305562779);(73.06533991,8.133388244);(85.0289544,3.595320821);(87.04460446,27.17524621);(89.06025453,0.4457097827);(99.04460446,0.8278824596);(101.0602545,0.8207026141);(113.0602545,0.5813606871);(115.0759046,1.389746042);(125.09664,0.9480781);(127.0759046,0.1843193247);(143.1072047,10.42461682)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.377623449);(39.0234751,3.353404283);(41.00273965,4.83325492);(41.03912516,5.495255681);(43.01838972,4.173602775);(43.05477522,10.67899558);(44.99765427,2.99609955);(45.03403978,0.4122476437);(47.01330434,0.8909950572);(51.0234751,0.9059596995);(53.00273965,1.620563526);(53.03912516,1.361874095);(55.01838972,0.5943481276);(55.05477522,7.836502943);(57.03403978,0.9479799343);(57.07042529,1.04563887);(59.01330434,4.645384146);(61.0289544,1.192089849);(67.01838972,0.3815735511);(68.99765427,0.3581103491);(69.03403978,21.44408545);(71.01330434,2.493362364);(71.04968984,2.215611417);(73.06533991,4.523727431);(83.04968984,0.4503173147);(85.0289544,1.568136729);(87.04460446,10.47280927);(99.04460446,0.5595670705);(101.0602545,0.3887397668);(113.0602545,0.4856689993);(125.09664,0.2964701603)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00329,11.29);(69.03459,43.12);(143.10775,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,9.59);(59.01385,51.08);(67.01894,15.61);(69.03459,74.14);(85.0295,100.0);(85.0295,100.0);(87.04515,44.81);(87.04515,44.81);(143.10775,31.58)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,59.25);(43.05532,32.34);(51.02402,21.93);(59.01385,20.15);(67.01894,14.9);(69.03459,100.0);(71.05024,25.86);(73.06589,13.45)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,34.26);(55.05423,70.22);(57.06988,100.0);(71.04914,72.43);(89.05971,18.19)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,26.22);(43.01784,14.41);(43.05423,37.51);(55.05423,43.51);(57.06988,100.0);(71.04914,64.28)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,67.94);(43.05423,88.13);(55.05423,42.78);(57.06988,100.0);(71.04914,50.62)

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

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Showing entry for Butyl butyrate