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 Phytohub

Food Sources

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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