Structure Database (LMSD)

Common Name
2-Butyl-1-octanol
Systematic Name
2-butyloctan-1-ol
Synonyms
LM ID
LMFA05000612
Formula
C12H26O
Exact Mass
Calculate m/z
186.198365
Sum Composition
FOH 12:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
XMVBHZBLHNOQON-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
SMILES (Click to copy)
CCCCCCC(CO)CCCC

Other Databases

HMDB ID
HMDB0041288
CHEBI ID
84235
PubChem CID
19800

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 224.95
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.04
Molar Refractivity 59.35

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Updated at
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