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

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

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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