Structure Database (LMSD)

Common Name
Butyl heptanoate
Systematic Name
butyl heptanoate
Synonyms
LM ID
LMFA07010794
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
SFE 11:0
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
YPQSPODHFDGVAC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
SMILES (Click to copy)
O(C(CCCCCC)=O)CCCC

Other Databases

HMDB ID
HMDB0041559
CHEBI ID
179385
PubChem CID
21596

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 213.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.58
Molar Refractivity 55.12

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Created at
-
Updated at
6th Jun 2022