Structure Database (LMSD)

Common Name
SFE 2:0(1Me)/12:0
Systematic Name
Isopropyl dodecanoate
Synonyms
  • WE(2:0(1Me)/12:0)
LM ID
LMFA07010674
Formula
C15H30O2
Exact Mass
Calculate m/z
242.224581
Sum Composition
SFE 15:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coprophilus striatulus (#1055217)
Insecta (#50557)
Isopropylesters as wetting agents from the defensive secretion of the rove beetle Coprophilus striatulus F. (Coleoptera, Staphylinidae),
Insect Biochem, 1984

String Representations

InChiKey (Click to copy)
UJPPXNXOEVDSRW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
SMILES (Click to copy)
O=C(CCCCCCCCCCC)OC(C)C

Other Databases

HMDB ID
HMDB0059820
CHEBI ID
89676
PubChem CID
25068
PDB ID
56S

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.15
Molar Refractivity 73.58

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Created at
-
Updated at
3rd Jun 2025