Structure Database (LMSD)

O O
Common Name
3-Methylbutyl hexanoate
Systematic Name
3-methylbutyl hexanoate
Synonyms
LM ID
LMFA07010760
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
WE 11:0
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)
XVSZRAWFCDHCBP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
SMILES (Click to copy)
O(CCC(C)C)C(=O)CCCCC

References

Other Databases

HMDB ID
HMDB0033618
CHEBI ID
87542
PubChem CID
16617

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 213.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.44
Molar Refractivity 55.05

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Created at
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Updated at
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