Structure Database (LMSD)

Common Name
4S-Methylheptan-3S-ol
Systematic Name
4S-Methylheptan-3S-ol
Synonyms
  • (3S,4S)-4-Methylheptan-3-ol
LM ID
LMFA05000473
Formula
C8H18O
Exact Mass
Calculate m/z
130.135765
Sum Composition
FOH 8:0
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
Scolytus multistriatus (#160329)
Insecta (#50557)
Absolute configuration of (−)-4-methylheptan-3-ol, a pheromone of the smaller european elm bark beetle, as determined by the synthesis of its (3R,4R)-(+)- and (3S,4R)-(+)-isomers,
Tetrahedron, 1977

String Representations

InChiKey (Click to copy)
BKQICAFAUMRYLZ-YUMQZZPRSA-N
InChi (Click to copy)
InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8-/m0/s1
SMILES (Click to copy)
CC[C@H](O)[C@@H](C)CCC

Other Databases

PubChem CID
6993196

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 155.75
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.48
Molar Refractivity 40.88

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