Structure Database (LMSD)

Common Name
SFE 12:0(2Me)/2:0
Systematic Name
2S-methyl-dodecanyl acetate
Synonyms
  • SFE(12:0(2Me)/2:0)
  • 2S-Acetoxytridecane
LM ID
LMFA07100008
Formula
C15H30O2
Exact Mass
Calculate m/z
242.22458
Sum Composition
SFE 15:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila mulleri (#7231)
Insecta (#50557)
Aggregation pheromone components inDrosophila mulleri : A chiral ester and an unsaturated ketone.,
J Chem Ecol, 1989
Pubmed ID: 24271453

String Representations

InChiKey (Click to copy)
ZJSXXRKLMXNOCL-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(2)17-15(3)16/h14H,4-13H2,1-3H3/t14-/m0/s1
SMILES (Click to copy)
O(C(=O)C)[C@@H](C)CCCCCCCCCCC

Other Databases

PubChem CID
10857667

Calculated Physicochemical Properties

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

Admin

Created at
7th Jul 2023
Updated at
7th Jul 2023