PhytoHub: Showing entry for Butyl acetate

Butyl acetate

Identification

PhytoHub ID

PHUB001528

Name

Butyl acetate

Systematic Name

Not Available

Synonyms

Butyl ethanoate

CAS Number

Not Available

Average Mass

116.16

Monoisotopic Mass

116.083729626

Chemical Formula

C₆H₁₂O₂

IUPAC Name

butyl acetate

InChI Key

DKPFZGUDAPQIHT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

SMILES

CCCCOC(C)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.63e+00 g/l
LogS (ALOGPS): -1.31
LogP (ALOGPS): 1.84
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 26.3
Refractivity: 31.2864
Polarizability: 13.43918837009393
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.9938118593509175
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: ["acetate ester", "an 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	(15.0,6.0);(16.0,2.0);(17.0,11.0);(25.0,0.1);(26.0,7.0);(27.0,22.0);(28.0,8.0);(30.0,0.15);(38.0,0.5);(39.0,7.0);(40.0,1.0);(41.0,1.8);(42.0,4.0);(43.0,99.99);(44.0,3.0);(55.0,0.65);(56.0,32.0);(57.0,4.0);(61.0,12.0);(72.0,0.05);(73.0,0.5);(74.0,12.0);(75.0,0.5);(85.0,0.1);(115.0,1.0);(58.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,4.0);(19.0,1.0);(26.0,4.0);(27.0,0.1);(41.0,3.0);(43.0,99.99);(55.0,8.0);(56.0,6.8);(57.0,7.0);(58.0,5.0);(61.0,23.0);(70.0,0.2);(71.0,22.0);(85.0,1.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.78);(27.0,5.04);(28.0,3.09);(29.0,6.68);(31.0,1.32);(39.0,2.9);(41.0,14.49);(42.0,2.52);(43.0,99.99);(44.0,2.52);(55.0,7.06);(56.0,39.89);(57.0,3.21);(58.0,1.83);(61.0,12.92);(71.0,1.39);(73.0,14.74);(87.0,1.26)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.39);(26.0,1.34);(27.0,8.5);(28.0,4.0);(29.0,8.6);(31.0,2.21);(39.0,4.64);(40.0,1.18);(41.0,16.22);(42.0,2.88);(43.0,99.99);(44.0,3.09);(55.0,8.24);(56.0,45.94);(57.0,4.64);(58.0,2.06);(61.0,15.81);(71.0,2.01);(73.0,15.04);(86.0,1.29);(87.0,1.75);(116.0,0.52)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.46);(29.0,3.34);(31.0,1.0);(41.0,12.59);(43.0,99.99);(44.0,2.51);(55.0,9.14);(56.0,74.55);(57.0,5.59);(58.0,2.82);(61.0,23.19);(71.0,2.71);(73.0,23.14);(74.0,1.0);(86.0,1.51);(87.0,2.24);(116.0,0.42)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,4.98);(27.0,8.34);(28.0,2.94);(29.0,8.14);(31.0,1.37);(39.0,5.31);(41.0,16.31);(42.0,4.26);(43.0,99.99);(44.0,3.09);(55.0,6.98);(56.0,39.8);(57.0,3.92);(58.0,1.62);(61.0,13.76);(71.0,1.25);(73.0,16.49);(87.0,1.28)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.0);(16.0,2.0);(17.0,11.0);(25.0,0.1);(26.0,7.0);(27.0,22.0);(28.0,8.0);(30.0,0.15);(38.0,0.5);(39.0,7.0);(40.0,1.0);(41.0,1.8);(42.0,4.0);(43.0,99.99);(44.0,3.0);(55.0,0.65);(56.0,32.0);(57.0,4.0);(61.0,12.0);(72.0,0.05);(73.0,0.5);(74.0,12.0);(75.0,0.5);(85.0,0.1);(115.0,1.0);(58.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(18.0,4.0);(19.0,1.0);(26.0,4.0);(27.0,0.1);(41.0,3.0);(43.0,99.99);(55.0,8.0);(56.0,6.8);(57.0,7.0);(58.0,5.0);(61.0,23.0);(70.0,0.2);(71.0,22.0);(85.0,1.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.78);(27.0,5.04);(28.0,3.09);(29.0,6.68);(31.0,1.32);(39.0,2.9);(41.0,14.49);(42.0,2.52);(43.0,99.99);(44.0,2.52);(55.0,7.06);(56.0,39.89);(57.0,3.21);(58.0,1.83);(61.0,12.92);(71.0,1.39);(73.0,14.74);(87.0,1.26)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.39);(26.0,1.34);(27.0,8.5);(28.0,4.0);(29.0,8.6);(31.0,2.21);(39.0,4.64);(40.0,1.18);(41.0,16.22);(42.0,2.88);(43.0,99.99);(44.0,3.09);(55.0,8.24);(56.0,45.94);(57.0,4.64);(58.0,2.06);(61.0,15.81);(71.0,2.01);(73.0,15.04);(86.0,1.29);(87.0,1.75);(116.0,0.52)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.46);(29.0,3.34);(31.0,1.0);(41.0,12.59);(43.0,99.99);(44.0,2.51);(55.0,9.14);(56.0,74.55);(57.0,5.59);(58.0,2.82);(61.0,23.19);(71.0,2.71);(73.0,23.14);(74.0,1.0);(86.0,1.51);(87.0,2.24);(116.0,0.42)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,4.98);(27.0,8.34);(28.0,2.94);(29.0,8.14);(31.0,1.37);(39.0,5.31);(41.0,16.31);(42.0,4.26);(43.0,99.99);(44.0,3.09);(55.0,6.98);(56.0,39.8);(57.0,3.92);(58.0,1.62);(61.0,13.76);(71.0,1.25);(73.0,16.49);(87.0,1.28)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.607998339);(26.01510062,1.075350181);(27.02292522,7.127567202);(28.03074982,2.912933459);(29.03857442,6.110897488);(30.04639902,0.7648086821);(31.01783932,0.6369011712);(31.05422362,0.6583212653);(41.03857442,4.261753224);(42.01001472,3.036635162);(42.04639902,1.752791727);(43.01783932,30.07514581);(43.05422362,5.417613094);(44.02126531,0.6981284752);(44.02566392,1.913222664);(44.06204822,0.6534475182);(45.03348852,0.7865983946);(55.05422362,2.638948032);(56.06204822,6.261357862);(57.06987282,10.38679925);(58.00492882,1.044541395);(59.01275342,1.319284707);(60.02057802,2.004662957);(61.02840262,0.8451802778);(72.05696232,0.5962065331);(73.02840262,0.8841424604);(73.06478692,1.423891985);(74.07261152,1.562903916);(88.05187642,0.587173247);(101.059701,0.6518469626);(116.0831748,1.302946564)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,7.556902556);(28.03074982,2.617915019);(29.03857442,5.491993051);(41.03857442,4.258294236);(42.01001472,2.72908836);(42.04639902,1.575271063);(43.01783932,27.02917077);(43.05422362,4.868923677);(44.02566392,1.719453746);(55.05422362,2.37167851);(56.06204822,5.627214977);(57.06987282,7.368488964);(59.01275342,1.185669119);(60.02057802,1.801633074);(73.06478692,1.279681896);(74.07261152,1.404614864);(116.0831748,1.170985684)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,7.556902556);(28.03074982,2.617915019);(29.03857442,5.491993051);(41.03857442,4.258294236);(42.01001472,2.72908836);(42.04639902,1.575271063);(43.01783932,27.02917077);(43.05422362,4.868923677);(44.02566392,1.719453746);(55.05422362,2.37167851);(56.06204822,5.627214977);(57.06987282,7.368488964);(59.01275342,1.185669119);(60.02057802,1.801633074);(73.06478692,1.279681896);(74.07261152,1.404614864);(116.0831748,1.170985684)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.1624774087);(19.01838972,0.5100358731);(27.0234751,0.2595754128);(29.03912516,0.2565707239);(31.01838972,0.0081349994);(31.05477522,0.1129252385);(41.03912516,0.1709902579);(43.01838972,5.055918221);(43.05477522,0.6248035713);(45.03403978,0.2341070875);(45.07042529,0.031108088);(47.04968984,0.2948226246);(53.03912516,0.017239967);(55.05477522,2.05600576);(57.03403978,0.0144123928);(57.07042529,18.02358626);(59.04968984,0.0270446615);(61.0289544,1.264343829);(63.04460446,0.0554265637);(71.04968984,0.1788626425);(73.06533991,0.0713128917);(75.04460446,0.2553006992);(75.08098997,6.23002446);(77.06025453,0.0772420465);(83.04968984,0.0081646122);(87.04460446,0.1450087322);(89.06025453,0.3528753744);(91.07590459,0.0519948805);(99.08098997,2.35038203);(101.0602545,0.5160626552);(117.0915547,60.58324004)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.0456915817);(19.01838972,0.121307504);(27.0234751,0.4456087369);(29.03912516,0.9657404816);(31.05477522,0.3009648175);(41.03912516,1.410955334);(43.01838972,3.08489215);(43.05477522,1.21214873);(45.03403978,0.168481724);(45.07042529,0.1091943622);(47.01330434,0.0089659389);(47.04968984,0.0196443782);(53.03912516,0.0745660221);(55.05477522,4.024256865);(57.03403978,0.055675196);(57.07042529,58.13076315);(59.04968984,0.1061270948);(61.0289544,3.847658307);(63.04460446,0.0711931903);(71.04968984,0.1512663924);(73.06533991,0.144894821);(75.04460446,0.332756564);(75.08098997,7.927402719);(77.06025453,0.0179240198);(83.04968984,0.0148568129);(87.04460446,0.3410490392);(89.06025453,0.5089496068);(91.07590459,0.1664796429);(99.08098997,1.402793443);(101.0602545,0.4208215288);(117.0915547,14.36696985)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.721796869);(19.01838972,0.2257139323);(27.0234751,2.970274655);(29.03912516,2.165028214);(31.01838972,0.1334375546);(31.05477522,0.3741442561);(41.03912516,16.55235145);(43.01838972,10.48955349);(43.05477522,7.101181275);(45.03403978,0.9551850342);(45.07042529,0.3402000063);(47.04968984,0.4939413053);(53.03912516,0.55078399);(55.05477522,7.245586918);(57.03403978,0.9473770441);(57.07042529,42.02623576);(59.04968984,1.167758612);(61.0289544,1.401933388);(63.04460446,0.3349309051);(71.04968984,0.229322889);(73.06533991,0.143200932);(75.04460446,0.356738364);(75.08098997,0.8131103409);(77.06025453,0.1530911686);(83.04968984,0.2103888673);(87.04460446,0.3264645971);(89.06025453,0.0660397436);(91.07590459,0.1345052473);(99.08098997,0.4601642978);(101.0602545,0.569178359);(117.0915547,0.3403805373)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.1386291602);(17.00273965,0.0123955926);(25.00782503,0.0057438106);(29.00273965,0.0266292521);(31.01838972,0.0032087515);(39.0234751,0.0751091874);(41.00273965,18.13396749);(41.03912516,0.4450080356);(43.01838972,0.1816415499);(43.05477522,0.4281876216);(44.99765427,0.0004700073);(45.03403978,0.2570414643);(47.01330434,0.0002619014);(53.03912516,0.3629821917);(55.01838972,0.0027412897);(55.05477522,5.668731343);(57.03403978,0.0504601203);(59.01330434,10.34487072);(61.0289544,0.3863131015);(69.03403978,0.0126952738);(71.04968984,0.1143229096);(73.0289544,0.1781093842);(73.06533991,8.892064533);(85.0289544,0.0844344502);(87.04460446,0.2216972463);(89.06025453,0.0262111815);(97.06533991,0.5282108908);(99.04460446,0.1788402935);(115.0759046,53.23902125)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.6500893505);(17.00273965,0.2216299275);(25.00782503,0.0193403346);(29.00273965,0.0998953425);(31.01838972,0.0174654138);(39.0234751,0.2166943218);(41.00273965,14.25158182);(41.03912516,0.6296170705);(43.01838972,0.3018924104);(43.05477522,0.7852412223);(44.99765427,0.019633705);(45.03403978,0.4458161735);(47.01330434,0.008850167);(53.03912516,0.8723426853);(55.01838972,0.0102563379);(55.05477522,4.843242678);(57.03403978,0.0843491018);(59.01330434,49.15337339);(61.0289544,0.6374118764);(69.03403978,0.0505487226);(71.04968984,0.2389829175);(73.0289544,0.1939268592);(73.06533991,6.801890845);(85.0289544,0.4418489262);(87.04460446,0.659436853);(89.06025453,0.0492789319);(97.06533991,0.4490741198);(99.04460446,0.6564981134);(115.0759046,17.18979038)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2859180627);(17.00273965,0.344288438);(25.00782503,0.167452808);(29.00273965,0.5358221092);(31.01838972,0.1152931861);(39.0234751,2.199261004);(41.00273965,24.50686959);(41.03912516,2.019182937);(43.01838972,2.983362149);(43.05477522,1.672702997);(44.99765427,0.3144761296);(45.03403978,0.7630029812);(47.01330434,0.1928778667);(53.03912516,1.360132413);(55.01838972,0.337312527);(55.05477522,9.377767348);(57.03403978,0.9468608816);(59.01330434,44.71238986);(61.0289544,0.8949315332);(69.03403978,0.2619501756);(71.04968984,0.7424493227);(73.0289544,0.3917139559);(73.06533991,3.617605941);(85.0289544,0.1475365368);(87.04460446,0.0930881285);(89.06025453,0.10946295);(97.06533991,0.3690405477);(99.04460446,0.3245266675);(115.0759046,0.2127209533)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03858,9.3);(43.01784,20.58);(55.05423,71.13);(57.06988,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,30.76);(43.01784,29.46);(55.05423,29.54);(57.06988,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,53.83);(43.01784,100.0);(55.05423,99.26);(57.06988,44.68)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(43.01894,17.91);(59.01385,29.14);(73.06589,100.0);(115.07645,44.9)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,55.28);(59.01385,100.0)

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

Back

Showing entry for Butyl acetate