Structure Database (LMSD)

Common Name
4-Methylpentan-2-one
Systematic Name
4-Methylpentan-2-one
Synonyms
LM ID
LMFA12000033
Formula
C6H12O
Exact Mass
Calculate m/z
100.088815
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
NTIZESTWPVYFNL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
SMILES (Click to copy)
CC(=O)CC(C)C

Other Databases

KEGG ID
C19263
HMDB ID
HMDB0002939
CHEBI ID
82344
PubChem CID
7909

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 118.51
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.62
Molar Refractivity 30.14

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Created at
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Updated at
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