precursor

Showing entry for 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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd084d7fb390ed239f792017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9d6ab400df7dd4c12a372017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b4ba5ddb582a624253c02017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd084d7fb390ed239f792018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9d6ab400df7dd4c12a372018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b4ba5ddb582a624253c02018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-88e909b639cb48d4866d2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9000000000-1c38ed487f1bcb4aeee82015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-3f64843cdd14d5d31f062015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-c73f068d1777d33c51402015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0c79c8c6b9ee4aa2a2cd2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-dbac0805a7ae1a0fc0e62015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-996ef95b676dd2597c222015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a8132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-9000000000-d95b6779e7356054e2c32021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-46c08aba8255f22906662021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-434302e45aaefa9c6cdb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3d025173fd6728c786c62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4de45b52e8c77166cc362021-09-22View Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow

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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