Structure database (LMSD)

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LM IDLMFA07010197
Common NameOctyl acetate (W)
Systematic NameOctyl acetate
Synonyms-
Exact Mass
172.1463 (neutral)    Calculate m/z:
FormulaC10H20O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassShort fatty esters [FA0710]
AbbrevSFE 10:0
PubChem CID8164
HMDB IDHMDB0038602
CHEBI ID87495
InChIKeyYLYBTZIQSIBWLI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
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SMILES
O(C(=O)C)CCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase
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