Structure Database (LMSD)
Common Name
1-Methylbutyl butanoate
Systematic Name
pentan-2-yl butanoate
Synonyms
3D model of 1-Methylbutyl butanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
DJOCFLQKCMWABC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
SMILES (Click to copy)
C(CC(OC(=O)CCC)C)C
References
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
179.20
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.80
Molar Refractivity
45.88
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Created at
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Updated at
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