Structure Database (LMSD)

Common Name
Cyclohexyl butanoate
Systematic Name
cyclohexyl butanoate
Synonyms
LM ID
LMFA07010824
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
WE 10:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
VZHUBBUZNIULNM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
SMILES (Click to copy)
O=C(OC1CCCCC1)CCC

Other Databases

HMDB ID
HMDB0034427
CHEBI ID
180203
PubChem CID
243783

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 184.14
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.95
Molar Refractivity 48.38

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Updated at
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