Structure Database (LMSD)

O O
Common Name
Isopropyl 2-methylbutanoate
Systematic Name
propan-2-yl 2-methylbutanoate
Synonyms
LM ID
LMFA07010920
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)
DIRDKDDFAMNBNY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
SMILES (Click to copy)
CCC(C(=O)OC(C)C)C

References

Other Databases

HMDB ID
HMDB0039217
CHEBI ID
179936
PubChem CID
522214

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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