Structure Database (LMSD)

Common Name
3-Methylbutan-2-one
Systematic Name
3-Methylbutan-2-one
Synonyms
LM ID
LMFA12000024
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)
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
SMILES (Click to copy)
CC(=O)C(C)C

Other Databases

CHEBI ID
179699
PubChem CID
11251

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 101.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.23
Molar Refractivity 25.52

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Updated at
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