Structure Database (LMSD)

Common Name
cis-2-Methyl-5-hexanolide
Systematic Name
2R-Methyl-5S-hexanolide
Synonyms
LM ID
LMFA07040011
Formula
C7H12O2
Exact Mass
Calculate m/z
128.08373
Sum Composition
FA 7:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xylocopa hirsutissima (#1985551)
Insecta (#50557)
Synthesis of the enantiomers of cis-2-methyl-5-hexanolide, the major component of the sex pheromone of the carpenter bee,
tetrahedron, 1985

String Representations

InChiKey (Click to copy)
QVPKQLPQAUWJAE-RITPCOANSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
SMILES (Click to copy)
C1C[C@H](C)OC(=O)[C@@H]1C

Other Databases

CHEBI ID
179465
PubChem CID
11116079

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 132.24
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.63
Molar Refractivity 34.46

Admin

Created at
-
Updated at
31st Jan 2025