Structure Database (LMSD)

Common Name
5-Methylhexan-3-ol
Systematic Name
5-Methylhexan-3-ol
Synonyms
LM ID
LMFA05000466
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
Staphylinidae (#29026)
Insecta (#50557)
Defense chemicals from abdominal glands of 13 rove beetle species of subtribe staphylinina (Coleoptera: Staphylinidae, Staphylininae).,
J Chem Ecol, 1990
Pubmed ID: 24264323

String Representations

InChiKey (Click to copy)
RGCZULIFYUPTAR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3
SMILES (Click to copy)
CCC(O)CC(C)C

Other Databases

CHEBI ID
179175
PubChem CID
12186

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

Admin

Created at
-
Updated at
9th Dec 2024