Structure Database (LMSD)
Common Name
Butyl butyryllactate
Systematic Name
1-butoxy-1-oxopropan-2-yl butanoate
Synonyms
LM ID
LMFA07010792
Formula
Exact Mass
Calculate m/z
216.13616
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Butyl butyryllactate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
NORZZKKLCYMBBF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
SMILES (Click to copy)
CCCC(=O)OC(C)C(=O)OCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
228.74
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
2.63
Molar Refractivity
57.33
Admin
Created at
-
Updated at
6th Jun 2022