Structure Database (LMSD)

Common Name
2-Methylpropyl 3-methylbutanoate
Systematic Name
2-methylpropyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010727
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
WE 9:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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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)
KEBDNKNVCHQIJU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
SMILES (Click to copy)
CC(CC(OCC(C)C)=O)C

Other Databases

HMDB ID
HMDB0038040
CHEBI ID
89086
PubChem CID
11514

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.52
Molar Refractivity 45.74

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Updated at
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