PhytoHub: Showing entry for Isoamyl acetate

Isoamyl acetate

Identification

PhytoHub ID

PHUB001525

Name

Isoamyl acetate

Systematic Name

Not Available

Synonyms

3-Methyl-1-butyl acetate
Isopentyl acetate

CAS Number

Not Available

Average Mass

130.187

Monoisotopic Mass

130.099379691

Chemical Formula

C₇H₁₄O₂

IUPAC Name

3-methylbutyl acetate

InChI Key

MLFHJEHSLIIPHL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

SMILES

CC(C)CCOC(C)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.06e+00 g/l
LogS (ALOGPS): -1.80
LogP (ALOGPS): 2.36
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 26.3
Refractivity: 35.83500000000001
Polarizability: 15.177509520567913
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.993831859009882
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"]
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	(15.0,4.5);(19.0,10.0);(24.0,6.5);(25.0,5.15);(43.0,99.99);(55.0,32.5);(56.0,2.5);(57.0,0.2);(58.0,1.0);(59.0,1.0);(61.0,8.5);(65.0,0.25);(67.0,51.5);(69.0,2.5);(70.0,8.5);(73.0,0.2);(86.0,3.0);(87.0,20.5);(89.0,3.0);(100.0,0.2);(113.0,2.0);(126.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,8.0);(18.0,2.0);(27.0,99.99);(29.0,1.75);(39.0,2.0);(40.0,2.5);(41.0,10.0);(43.0,5.7);(44.0,3.5);(45.0,2.0);(55.0,30.5);(56.0,0.2);(57.0,2.5);(61.0,10.0);(66.0,4.0);(67.0,6.45);(68.0,3.5);(69.0,2.0);(70.0,11.0);(71.0,0.25);(86.0,2.0);(88.0,9.0);(90.0,2.0);(98.0,0.15);(102.0,2.0);(114.0,2.5);(127.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.57);(27.0,5.19);(28.0,2.34);(29.0,6.16);(39.0,4.41);(41.0,11.36);(42.0,12.01);(43.0,99.99);(44.0,2.53);(45.0,1.75);(55.0,33.42);(56.0,4.54);(57.0,2.99);(58.0,1.62);(61.0,9.67);(69.0,3.96);(70.0,43.87);(71.0,3.37);(72.0,1.62);(73.0,10.84);(74.0,1.75);(85.0,1.0);(87.0,6.04);(88.0,1.17)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.35);(27.0,8.24);(28.0,2.21);(29.0,7.84);(31.0,1.41);(39.0,6.31);(40.0,1.01);(41.0,14.07);(42.0,13.71);(43.0,99.99);(44.0,2.89);(45.0,2.21);(53.0,1.29);(55.0,38.55);(56.0,3.22);(57.0,3.82);(58.0,1.81);(61.0,10.85);(69.0,5.59);(70.0,61.91);(71.0,4.74);(72.0,2.01);(73.0,10.69);(85.0,1.21);(87.0,8.04);(88.0,1.41);(130.0,0.68)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.82);(29.0,2.3);(41.0,4.43);(42.0,14.97);(43.0,89.84);(44.0,2.35);(45.0,2.2);(55.0,46.14);(56.0,4.17);(57.0,4.01);(58.0,2.95);(61.0,15.08);(69.0,7.32);(70.0,99.99);(71.0,6.47);(72.0,3.42);(73.0,17.22);(74.0,3.37);(85.0,2.24);(87.0,13.37);(88.0,2.46);(115.0,1.07);(130.0,0.91)
GC-MS	CI-B	positive	Not Available	View Spectrum	(87.0,1.53);(101.0,5.19);(103.0,1.11);(131.0,99.99);(132.0,7.42)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.74);(27.0,9.17);(28.0,1.63);(29.0,6.96);(39.0,7.2);(40.0,1.02);(41.0,14.76);(42.0,12.37);(43.0,99.99);(44.0,2.89);(45.0,1.68);(53.0,1.08);(55.0,36.48);(56.0,2.37);(57.0,2.49);(58.0,1.94);(61.0,11.25);(69.0,4.74);(70.0,48.15);(71.0,3.58);(73.0,8.56);(87.0,8.8);(88.0,1.25)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,4.5);(19.0,10.0);(24.0,6.5);(25.0,5.15);(43.0,99.99);(55.0,32.5);(56.0,2.5);(57.0,0.2);(58.0,1.0);(59.0,1.0);(61.0,8.5);(65.0,0.25);(67.0,51.5);(69.0,2.5);(70.0,8.5);(73.0,0.2);(86.0,3.0);(87.0,20.5);(89.0,3.0);(100.0,0.2);(113.0,2.0);(126.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,8.0);(18.0,2.0);(27.0,99.99);(29.0,1.75);(39.0,2.0);(40.0,2.5);(41.0,10.0);(43.0,5.7);(44.0,3.5);(45.0,2.0);(55.0,30.5);(56.0,0.2);(57.0,2.5);(61.0,10.0);(66.0,4.0);(67.0,6.45);(68.0,3.5);(69.0,2.0);(70.0,11.0);(71.0,0.25);(86.0,2.0);(88.0,9.0);(90.0,2.0);(98.0,0.15);(102.0,2.0);(114.0,2.5);(127.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.57);(27.0,5.19);(28.0,2.34);(29.0,6.16);(39.0,4.41);(41.0,11.36);(42.0,12.01);(43.0,99.99);(44.0,2.53);(45.0,1.75);(55.0,33.42);(56.0,4.54);(57.0,2.99);(58.0,1.62);(61.0,9.67);(69.0,3.96);(70.0,43.87);(71.0,3.37);(72.0,1.62);(73.0,10.84);(74.0,1.75);(85.0,1.0);(87.0,6.04);(88.0,1.17)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.35);(27.0,8.24);(28.0,2.21);(29.0,7.84);(31.0,1.41);(39.0,6.31);(40.0,1.01);(41.0,14.07);(42.0,13.71);(43.0,99.99);(44.0,2.89);(45.0,2.21);(53.0,1.29);(55.0,38.55);(56.0,3.22);(57.0,3.82);(58.0,1.81);(61.0,10.85);(69.0,5.59);(70.0,61.91);(71.0,4.74);(72.0,2.01);(73.0,10.69);(85.0,1.21);(87.0,8.04);(88.0,1.41);(130.0,0.68)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.82);(29.0,2.3);(41.0,4.43);(42.0,14.97);(43.0,89.84);(44.0,2.35);(45.0,2.2);(55.0,46.14);(56.0,4.17);(57.0,4.01);(58.0,2.95);(61.0,15.08);(69.0,7.32);(70.0,99.99);(71.0,6.47);(72.0,3.42);(73.0,17.22);(74.0,3.37);(85.0,2.24);(87.0,13.37);(88.0,2.46);(115.0,1.07);(130.0,0.91)
GC-MS	CI-B	positive	Not Available	View Spectrum	(87.0,1.53);(101.0,5.19);(103.0,1.11);(131.0,99.99);(132.0,7.42)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.74);(27.0,9.17);(28.0,1.63);(29.0,6.96);(39.0,7.2);(40.0,1.02);(41.0,14.76);(42.0,12.37);(43.0,99.99);(44.0,2.89);(45.0,1.68);(53.0,1.08);(55.0,36.48);(56.0,2.37);(57.0,2.49);(58.0,1.94);(61.0,11.25);(69.0,4.74);(70.0,48.15);(71.0,3.58);(73.0,8.56);(87.0,8.8);(88.0,1.25)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.382411917);(31.01783932,0.8529581649);(41.03857442,11.75791398);(42.01001472,1.978820767);(42.04639902,2.571320803);(43.01783932,19.76963274);(43.05422362,16.14493464);(44.02566392,1.196925426);(44.06204822,1.396175822);(45.03348852,1.181303521);(45.06987282,1.047106025);(55.05422362,3.839824315);(56.06204822,1.080691299);(57.06987282,4.540260901);(58.00492882,0.9699377145);(59.01275342,2.146542085);(60.02057802,2.327756975);(61.02840262,1.209654901);(69.06987282,1.582873867);(70.07769742,2.827232926);(71.08552202,7.689097141);(73.02840262,1.166500555);(73.06478692,0.6638729151);(86.03622722,0.8370061822);(87.08043612,1.814460776);(88.05187642,0.7460771827);(88.08826072,1.794653841);(114.0675256,0.7551147202);(115.0753502,1.466902854);(129.0909994,0.8152125431);(130.098824,1.446822496)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,2.726470782);(29.03857442,1.123132925);(41.03857442,7.103923219);(42.01001472,1.714777611);(42.04639902,2.228217642);(43.01783932,17.13167972);(43.05422362,14.18801158);(44.02566392,1.037214161);(44.06204822,1.209877661);(45.03348852,1.023676759);(55.05422362,3.943631449);(56.06204822,1.132859699);(57.06987282,4.270461747);(59.01275342,1.860119102);(60.02057802,2.017153656);(61.02840262,1.048245084);(69.06987282,1.730166805);(70.07769742,3.418600565);(71.08552202,4.397399374);(73.02840262,1.010849021);(87.08043612,1.57234893);(88.08826072,1.555184925);(115.0753502,1.481566275);(130.098824,1.253766316)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.153778834);(19.01838972,0.5033566262);(27.0234751,0.0817068372);(29.03912516,0.0972373344);(41.03912516,0.6245963719);(43.01838972,5.008595198);(43.05477522,0.3783728302);(45.03403978,0.2877659865);(45.07042529,0.2713924726);(47.04968984,0.3011492802);(55.05477522,0.1017345918);(57.07042529,0.976532612);(59.08607535,0.0249212462);(61.0289544,1.267952491);(63.04460446,0.0546823464);(67.05477522,0.017026436);(69.07042529,2.024749741);(71.04968984,0.0352293725);(71.08607535,17.6107213);(73.06533991,0.0544143167);(75.04460446,0.1493130166);(85.06533991,0.1632147588);(87.04460446,0.2241296323);(87.08098997,0.0711251102);(89.06025453,0.8907314634);(89.09664004,6.120707735);(91.07590459,0.0737306497);(97.06533991,0.0201795524);(113.09664,2.300239178);(115.0759046,0.6377420889);(131.1072047,59.47297059)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.1099900698);(27.0234751,0.4358146722);(29.03912516,0.2266730288);(31.05477522,0.5250208325);(41.03912516,2.986167288);(43.01838972,2.946888889);(43.05477522,3.641198665);(45.03403978,0.575080969);(45.07042529,1.572247816);(47.04968984,0.9243783317);(53.03912516,0.1294352842);(55.05477522,1.480367515);(57.07042529,0.8790984883);(59.08607535,0.1042252275);(61.0289544,3.719301666);(67.05477522,0.0679360545);(69.03403978,0.0697951959);(69.07042529,3.491314785);(71.04968984,0.3302536741);(71.08607535,49.87775514);(73.06533991,0.2282266558);(75.04460446,0.3805511591);(85.06533991,0.0757024985);(87.04460446,1.404233576);(87.08098997,0.1305959107);(89.06025453,2.714322314);(89.09664004,6.673902304);(91.07590459,0.4192696096);(113.09664,1.198236032);(115.0759046,0.3872492803);(131.1072047,12.29476707)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.2828738238);(19.01838972,0.2121734675);(27.0234751,1.165287529);(29.03912516,1.017943985);(31.05477522,0.0537703479);(41.03912516,8.379613914);(43.01838972,9.953753718);(43.05477522,3.125821742);(45.03403978,0.9817812248);(45.07042529,1.239136714);(47.04968984,0.4823181147);(53.03912516,2.00702064);(55.05477522,21.82921917);(57.03403978,0.4892421994);(57.07042529,8.55961165);(59.08607535,0.2126038822);(61.0289544,1.262816035);(63.04460446,0.3137765753);(67.05477522,0.5071503899);(69.07042529,5.188289026);(71.04968984,0.2446759617);(71.08607535,28.32058338);(73.06533991,1.053675369);(75.04460446,0.2512259222);(85.06533991,0.1000294692);(87.08098997,0.1938627985);(89.09664004,0.7526663815);(97.06533991,0.4297684125);(113.09664,0.4055216418);(115.0759046,0.6815525322);(131.1072047,0.3022339779)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.1389354727);(17.00273965,0.0121011395);(25.00782503,0.0057341824);(29.00273965,0.0104966348);(41.00273965,18.1493549);(41.03912516,0.0139626154);(43.01838972,0.177155572);(44.99765427,0.0004707753);(45.03403978,0.2449843325);(47.01330434,0.0002623293);(51.0234751,0.00010033);(53.03912516,0.0176707742);(55.01838972,0.0016675107);(55.05477522,0.4927405062);(57.07042529,0.7411614903);(59.01330434,10.36446155);(61.0289544,0.3872111413);(67.05477522,0.3637256655);(69.03403978,0.0003761313);(69.07042529,5.66273332);(71.04968984,0.0500261814);(73.0289544,0.1084240416);(83.04968984,0.0127247858);(85.0289544,0.0610358436);(85.06533991,0.1142125381);(87.04460446,0.1132479051);(87.08098997,8.658134003);(89.06025453,0.0167128309);(111.08099,0.5284863711);(113.0602545,0.1385244653);(129.0915547,53.41316466)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.6515299049);(17.00273965,0.2156722555);(25.00782503,0.0192237554);(29.00273965,0.0899766848);(41.00273965,14.1999191);(41.03912516,0.0480736136);(43.01838972,0.3143842573);(44.99765427,0.0196724051);(45.03403978,0.4149846292);(47.01330434,0.0088676116);(51.0234751,0.0005738028);(53.03912516,0.0113822953);(55.01838972,0.0089064872);(55.05477522,0.7591082667);(57.07042529,1.578740474);(59.01330434,49.25952627);(61.0289544,0.6390372467);(67.05477522,0.8739933153);(69.03403978,0.000664243);(69.07042529,4.749579723);(71.04968984,0.0549808251);(73.0289544,0.1685122152);(83.04968984,0.0506776194);(85.0289544,0.4028534532);(85.06533991,0.2389280697);(87.04460446,0.6214383114);(87.08098997,6.206235187);(89.06025453,0.0639307778);(111.08099,0.4479917123);(113.0602545,0.6230125633);(129.0915547,17.25762292)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2846182841);(17.00273965,0.3202089567);(25.00782503,0.157999895);(29.00273965,0.3392408657);(41.00273965,24.03531024);(41.03912516,0.1166699037);(43.01838972,2.675736973);(44.99765427,0.3130572557);(45.03403978,0.5777926856);(47.01330434,0.1920076278);(51.0234751,0.1518690285);(53.03912516,2.760380701);(55.01838972,0.1782277641);(55.05477522,3.5160373);(57.07042529,2.226867103);(59.01330434,44.69085448);(61.0289544,0.890716506);(67.05477522,1.201857313);(69.03403978,0.245916729);(69.07042529,7.882656165);(71.04968984,1.787050564);(73.0289544,0.2068576934);(83.04968984,0.2607164196);(85.0289544,0.0902873352);(85.06533991,0.4930357406);(87.04460446,0.0855849265);(87.08098997,3.24670377);(89.06025453,0.1292837527);(111.08099,0.3540085262);(113.0602545,0.3776397422);(129.0915547,0.2108057471)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01784,56.57);(43.05423,20.7);(61.02841,27.11);(69.06988,8.53);(71.08553,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,26.32);(43.05423,13.19);(55.05423,58.5);(55.05423,58.5);(69.06988,14.98);(71.08553,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,77.31);(43.01784,100.0);(43.05423,49.6);(55.05423,73.74);(55.05423,73.74);(69.06988,64.49);(71.08553,21.42)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385,100.0);(85.06589,65.99);(87.08154,52.13)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,42.15);(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

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Showing entry for Isoamyl acetate