Structure Database (LMSD)

O O
Common Name
Isopropyl 3-methylbutanoate
Systematic Name
propan-2-yl 3-methylbutanoate
Synonyms
LM ID
LMFA07010922
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
WE 8:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
ZOIRKXLFEHOVER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
SMILES (Click to copy)
CC(CC(OC(C)C)=O)C

References

Other Databases

HMDB ID
HMDB0032046
CHEBI ID
179939
PubChem CID
61914

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.27
Molar Refractivity 41.20

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Created at
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Updated at
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