Structure Database (LMSD)

Common Name
3-Methylbutyl nonanoate
Systematic Name
3-methylbutyl nonanoate
Synonyms
  • WE(4:0(3Me)/9:0)
LM ID
LMFA07010761
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
WE 14:0
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)
SHGMLOSSRPFLKG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
SMILES (Click to copy)
C(CCCCCCCC)(=O)OCCC(C)C

Other Databases

HMDB ID
HMDB0037495
CHEBI ID
179780
PubChem CID
522676

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.61
Molar Refractivity 68.90

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Created at
-
Updated at
14th Jun 2023