LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3-Ethylheptan-2-one

Synonyms

LM ID

LMFA12000419

Formula

C₉H₁₈O

Exact Mass

Calculate m/z

142.135765

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Caiman crocodilus (#8499)

Ethyl-branched aldehydes, ketones, and diketones from caimans (Caiman and Paleosuchus; Crocodylia, Reptilia).,
J Nat Prod, 2006

Pubmed ID: 16792401

DOI: 10.1021/np0600797

String Representations

InChiKey (Click to copy)

PPKSOKLRYCVQPM-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C9H18O/c1-4-6-7-9(5-2)8(3)10/h9H,4-7H2,1-3H3

SMILES (Click to copy)

CC(=O)C(CC)CCCC

Other Databases

PubChem CID

110786

Calculated Physicochemical Properties

Heavy Atoms 10

Rings

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 170.41

Topological Polar Surface Area 17.07

Hydrogen Bond Donors

Hydrogen Bond Acceptors 1

logP 2.79

Molar Refractivity 43.99

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Created at

23rd Oct 2026

Updated at