Structure Database (LMSD)

Common Name
1-Ethenylhexyl butanoate
Systematic Name
oct-1-en-3-yl butanoate
Synonyms
LM ID
LMFA07010710
Formula
Exact Mass
Calculate m/z
198.16198
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
LZWFXVJBIZIHCH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
SMILES (Click to copy)
C=CC(OC(=O)CCC)CCCCC

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.75
Molar Refractivity 59.64

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Updated at
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