Structure Database (LMSD)

Common Name
2-Methylpropyl butanoate
Systematic Name
2-methylpropyl butanoate
Synonyms
LM ID
LMFA07010728
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
WE 8:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
RGFNRWTWDWVHDD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
SMILES (Click to copy)
O(C(CCC)=O)CC(C)C

Other Databases

HMDB ID
HMDB0034161
CHEBI ID
87683
PubChem CID
10885

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
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 41.19

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Created at
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Updated at
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