Structure Database (LMSD)

Common Name
SFE 3:0(2Me)/4:0(2Me)
Systematic Name
2-Methylpropyl 2-methylbutanoate
Synonyms
  • WE(3:0(2Me)/4:0(2Me))
LM ID
LMFA07010568
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
WE 9:0
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 Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Anaxagorea dolichocarpa (#287587)
Magnoliopsida (#3398)
Floral scent compounds of Amazonian Annonaceae species pollinated by small beetles and thrips.,
Phytochemistry, 2000
Pubmed ID: 11130664

String Representations

InChiKey (Click to copy)
NWZQCEQAPBRMFX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
SMILES (Click to copy)
O=C(C(C)CC)OCC(C)C

Other Databases

CHEBI ID
179887
PubChem CID
102820

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.52
Molar Refractivity 45.74

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Created at
-
Updated at
9th Apr 2025