Structure Database (LMSD)

Common Name
2R-Methylbutan-1-ol
Systematic Name
2R-Methylbutan-1-ol
Synonyms
LM ID
LMFA05000102
Formula
C5H12O
Exact Mass
Calculate m/z
88.088815
Sum Composition
FOH 5:0
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Patrobus lecontei (#2493268)
Insecta (#50557)
Using generic pheromone lures to expedite identification of aggregation pheromones for the cerambycid beetles Xylotrechus nauticus, Phymatodes lecontei, and Neoclytus modestus modestus.,
J Chem Ecol, 2007
Pubmed ID: 17393280

String Representations

InChiKey (Click to copy)
QPRQEDXDYOZYLA-RXMQYKEDSA-N
InChi (Click to copy)
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
SMILES (Click to copy)
OC[C@H](C)CC

Other Databases

CHEBI ID
50624
PubChem CID
637572

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 103.85
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 1.31
Molar Refractivity 27.03

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Created at
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Updated at
11th Dec 2024