Structure Database (LMSD)

Common Name
3S-Methyloctan-4S-ol
Systematic Name
3S-Methyloctan-4S-ol
Synonyms
  • (3S,4S)-3-Methyloctan-4-ol
LM ID
LMFA05000486
Formula
C9H20O
Exact Mass
Calculate m/z
144.151415
Sum Composition
FOH 9:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhynchophorus phoenicis (#206503)
Insecta (#50557)
Synthesis of the stereoisomers of 3-methyl-4-octanol to determine the absolute configuration of the naturally oc-curring (3S,4S)-isomer isolated as the male-produced aggregation pheromone of the African palm weevil, Rhynchophorus phoenicis,
Liebigs Ann Chem, 1993

String Representations

InChiKey (Click to copy)
MJOKZMZDONULOD-IUCAKERBSA-N
InChi (Click to copy)
InChI=1S/C9H20O/c1-4-6-7-9(10)8(3)5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1
SMILES (Click to copy)
CC[C@H](C)[C@@H](O)CCCC

Other Databases

CHEBI ID
178393
PubChem CID
11789333

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 173.05
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.87
Molar Refractivity 45.50

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