Structure Database (LMSD)

Common Name
4S-Methylhexan-3R-ol
Systematic Name
4S-Methylhexan-3R-ol
Synonyms
  • (3R,4S)-4-Methylhexan-3-ol
LM ID
LMFA05000461
Formula
C7H16O
Exact Mass
Calculate m/z
116.120115
Sum Composition
FOH 7:0
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
Tetramorium impurum (#30205)
Insecta (#50557)
Convenient Synthesis of (3R, 4S)-4-Methyl-3-hexanol and (S)-4-Methyl-3-hexanone, the Pheromones of Ants,
Molecules, 2000

String Representations

InChiKey (Click to copy)
NZPGYIBESMMUFU-NKWVEPMBSA-N
InChi (Click to copy)
InChI=1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1
SMILES (Click to copy)
CC[C@@H](O)[C@@H](C)CC

Other Databases

CHEBI ID
179172
PubChem CID
10931417

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 138.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.09
Molar Refractivity 36.26

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Created at
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Updated at
8th Jan 2026