Structure database (LMSD)

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LM IDLMFA07010419
Common Namehexyl butyrate
Systematic Namehexyl butyrate
SynonymsWE(6:0/4:0)
Exact Mass
172.1463 (neutral)    Calculate m/z:
FormulaC10H20O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID17525
HMDB IDHMDB0033620
CHEBI ID87559
InChIKeyXAPCMTMQBXLDBB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
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SMILES
O=C(CCC)OCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
196.50Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.19Molar
Refractivity
50.50