Structure Database (LMSD)

Common Name
Octan-3S-ol
Systematic Name
Octan-3S-ol
Synonyms
LM ID
LMFA05000492
Formula
C8H18O
Exact Mass
Calculate m/z
130.135765
Sum Composition
FOH 8:0
Status
Active
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
Crematogaster castanea (#1201974)
Insecta (#50557)
Enantiomeric composition of an alarm pheromone component of the ants Crematogaster castanea and C. liengmei.,
J Chem Ecol, 1985
Pubmed ID: 24309844

String Representations

InChiKey (Click to copy)
NMRPBPVERJPACX-QMMMGPOBSA-N
InChi (Click to copy)
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1
SMILES (Click to copy)
CC[C@H](O)CCCCC

Other Databases

PubChem CID
6999002

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 155.75
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.62
Molar Refractivity 40.95

Admin

Created at
-
Updated at
11th Dec 2024