Structure database (LMSD)

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LM IDLMFA07010186
Common NameHeptyl acetate (W)
Systematic NameHeptyl acetate
Synonyms-
Exact Mass
158.1307 (neutral)    Calculate m/z:
FormulaC9H18O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID8159
HMDB IDHMDB0031480
InChIKeyZCZSIDMEHXZRLG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
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SMILES
O(C(=O)C)CCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
179.20Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.80Molar
Refractivity
45.88