Structure Database (LMSD)

Common Name
3-Methylbutyl octanoate
Systematic Name
3-Methylbutyl octanoate
Synonyms
  • WE(4:0(3Me)/8:0)
LM ID
LMFA07010682
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
WE 13:0
Status
Active
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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)
XKWSWANXMRXDES-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
SMILES (Click to copy)
CCCCCCCC(OCCC(C)C)=O

Other Databases

HMDB ID
HMDB0038729
CHEBI ID
87536
PubChem CID
16255

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.22
Molar Refractivity 64.28

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Updated at
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