PhytoHub: Showing entry for 2-Pentanone

2-Pentanone

Identification

PhytoHub ID

PHUB001474

Name

2-Pentanone

Systematic Name

Not Available

Synonyms

2-pentanone
Methyl propyl ketone
Pentan-2-one

CAS Number

Not Available

Average Mass

86.134

Monoisotopic Mass

86.073164942

Chemical Formula

C₅H₁₀O

IUPAC Name

pentan-2-one

InChI Key

XNLICIUVMPYHGG-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

SMILES

CCCC(C)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.95e+01 g/l
LogS (ALOGPS): -0.47
LogP (ALOGPS): 0.87
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 17.07
Refractivity: 25.4227
Polarizability: 10.264418092949635
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -7.270641705420188
pKa (strongest acidic): 19.646713873667363
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: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbonyl compounds
Direct Parent Name: Ketones
Alternative Parent Names: ["Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations: ["Oxygenated hydrocarbons", "a small molecule", "methyl ketone", "pentanone"]
Substituent Names: ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Ketone", "Organic oxide"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(14.0,1.2);(15.0,1.5);(26.0,1.8);(27.0,1.32);(28.0,1.7);(29.0,2.1);(38.0,1.4);(39.0,0.75);(40.0,1.0);(41.0,13.4);(42.0,4.4);(43.0,99.99);(44.0,2.4);(58.0,9.1);(71.0,11.0);(86.0,1.76);(87.0,1.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.27);(27.0,7.31);(28.0,1.6);(29.0,1.53);(39.0,3.62);(41.0,8.98);(42.0,3.34);(43.0,99.99);(44.0,2.51);(58.0,7.52);(71.0,7.17);(86.0,13.51);(87.0,1.46)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.06);(26.0,1.47);(27.0,12.09);(28.0,1.02);(29.0,1.55);(39.0,7.91);(41.0,11.49);(42.0,5.29);(43.0,99.99);(44.0,2.55);(58.0,8.0);(71.0,8.56);(86.0,16.35)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.0);(41.0,8.2);(42.0,1.6);(43.0,99.99);(44.0,2.4);(58.0,15.0);(71.0,16.4);(72.0,0.1);(86.0,32.2);(87.0,2.1)
GC-MS	EI-B	positive	Not Available	View Spectrum	(14.0,1.2);(15.0,1.5);(26.0,1.8);(27.0,1.32);(28.0,1.7);(29.0,2.1);(38.0,1.4);(39.0,0.75);(40.0,1.0);(41.0,13.4);(42.0,4.4);(43.0,99.99);(44.0,2.4);(58.0,9.1);(71.0,11.0);(86.0,1.76);(87.0,1.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.27);(27.0,7.31);(28.0,1.6);(29.0,1.53);(39.0,3.62);(41.0,8.98);(42.0,3.34);(43.0,99.99);(44.0,2.51);(58.0,7.52);(71.0,7.17);(86.0,13.51);(87.0,1.46)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.06);(26.0,1.47);(27.0,12.09);(28.0,1.02);(29.0,1.55);(39.0,7.91);(41.0,11.49);(42.0,5.29);(43.0,99.99);(44.0,2.55);(58.0,8.0);(71.0,8.56);(86.0,16.35)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.0);(41.0,8.2);(42.0,1.6);(43.0,99.99);(44.0,2.4);(58.0,15.0);(71.0,16.4);(72.0,0.1);(86.0,32.2);(87.0,2.1)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.3929029643);(26.01510062,0.4134046558);(27.02292522,3.979399266);(28.03074982,2.019870062);(29.00219012,0.3845866524);(29.03857442,6.846716842);(40.03074982,0.4074138433);(41.00219012,0.6572559961);(41.03857442,3.263251994);(42.01001472,0.6394705203);(42.04639902,2.269503421);(43.01783932,38.04786198);(43.05422362,14.84811249);(44.02126531,0.8831975759);(44.02566392,0.5427219117);(44.05766763,0.5142184582);(44.06204822,1.815835291);(45.03348852,0.824991922);(45.06987282,1.722147717);(56.02566392,0.7060674457);(57.03348852,2.373669069);(58.04131312,1.695714497);(59.04913772,0.8095833677);(60.05696232,0.4425013451);(61.06478692,0.5150397461);(69.06987282,1.229544941);(70.04131312,1.121506332);(71.04913772,5.567373609);(72.05256654,0.257216712);(85.06478692,0.9477717557);(86.07261152,3.861147615)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,4.5097546);(28.03074982,1.962264395);(29.03857442,6.919793423);(41.03857442,2.393592702);(42.04639902,2.204778337);(43.01783932,37.16295324);(43.05422362,11.70241636);(44.06204822,1.764048592);(57.03348852,2.305973234);(71.04913772,6.471620636);(86.07261152,3.751029649)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,4.5097546);(28.03074982,1.962264395);(29.03857442,6.919793423);(41.03857442,2.393592702);(42.04639902,2.204778337);(43.01783932,37.16295324);(43.05422362,11.70241636);(44.06204822,1.764048592);(57.03348852,2.305973234);(71.04913772,6.471620636);(86.07261152,3.751029649)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0766192423);(27.0234751,0.1416935844);(29.03912516,0.4522460749);(41.03912516,1.017645709);(43.01838972,0.5407266636);(43.05477522,2.504674853);(45.03403978,0.0735264162);(45.07042529,1.055451789);(47.04968984,0.1198428964);(53.03912516,0.3520298514);(55.01838972,0.005331427);(59.04968984,1.19104901);(61.06533991,0.2427731678);(69.07042529,39.55886087);(71.04968984,1.796746954);(87.08098997,50.87078149)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.0427632434);(27.0234751,1.098949397);(29.03912516,4.064459825);(41.03912516,1.526311269);(43.01838972,1.160536758);(43.05477522,3.933257922);(45.03403978,0.1588199809);(45.07042529,1.956375074);(47.04968984,0.0323544307);(53.03912516,1.217311763);(55.01838972,0.0217847068);(59.04968984,1.915070625);(61.06533991,0.5077568246);(69.07042529,46.81635688);(71.04968984,1.591164886);(87.08098997,33.95672642)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.4175119202);(27.0234751,6.335641102);(29.03912516,8.810054651);(41.03912516,17.85530658);(43.01838972,6.230545771);(43.05477522,17.12621726);(45.03403978,0.400384791);(45.07042529,3.50122426);(47.04968984,0.4984608879);(53.03912516,9.774419467);(55.01838972,0.8536163177);(59.04968984,0.5374758393);(61.06533991,0.449805986);(69.07042529,22.63286142);(71.04968984,3.362884869);(87.08098997,1.213588876)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0423116446);(25.00782503,0.0058459896);(27.0234751,0.0828819995);(29.00273965,0.0035409007);(39.0234751,0.0590120712);(41.00273965,0.3966624027);(41.03912516,0.3200392816);(43.01838972,0.2551564248);(43.05477522,3.866482917);(51.0234751,0.0250802034);(53.00273965,0.0073024511);(57.03403978,3.798552125);(59.04968984,0.1887270006);(67.05477522,7.006323562);(69.03403978,2.498896226);(85.06533991,81.4431848)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1318049607);(25.00782503,0.0622421633);(27.0234751,0.1942738989);(29.00273965,0.0188464308);(39.0234751,0.70575274);(41.00273965,2.774605101);(41.03912516,1.329193544);(43.01838972,0.9734211469);(43.05477522,8.831864895);(51.0234751,0.2153565365);(53.00273965,0.0131318019);(57.03403978,10.74725494);(59.04968984,0.3250492636);(67.05477522,6.464430802);(69.03403978,4.222769964);(85.06533991,62.99000181)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.7156098003);(25.00782503,0.8190957762);(27.0234751,0.6913616115);(29.00273965,0.5946788136);(39.0234751,4.343296627);(41.00273965,13.25631986);(41.03912516,5.819539816);(43.01838972,5.548568722);(43.05477522,8.447997929);(51.0234751,2.087953283);(53.00273965,2.486054019);(57.03403978,15.842899);(59.04968984,1.647024094);(67.05477522,15.79284989);(69.03403978,15.52931154);(85.06533991,6.377439214)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(85.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,50.61);(57.03459,39.27);(67.05532,27.72);(85.06589,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,50.48);(57.03459,100.0);(67.05532,16.78)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03858,40.42);(43.05423,15.7);(69.06988,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,23.59);(41.03858,100.0);(43.01784,29.43);(43.05423,63.56);(69.06988,74.98)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,12.26);(43.01784,100.0)

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 2-Pentanone