Structure Database (LMSD)

Common Name
pentan-2-one
Systematic Name
pentan-2-one
Synonyms
LM ID
LMFA12000003
Formula
C5H10O
Exact Mass
Calculate m/z
86.073165
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
XNLICIUVMPYHGG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
SMILES (Click to copy)
C(CC)C(=O)C

Other Databases

Wikipedia
pentan-2-one
KEGG ID
C01949
HMDB ID
HMDB0034235
CHEBI ID
16472
PubChem CID
7895
PDB ID
PNH

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 101.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.38
Molar Refractivity 25.59

Admin

Created at
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Updated at
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