Structure Database (LMSD)

Common Name
3-Methylhexan-2-ol
Systematic Name
3-Methylhexan-2-ol
Synonyms
LM ID
LMFA05000465
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

String Representations

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

Other Databases

CHEBI ID
179174
PubChem CID
16835

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
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