Structure Database (LMSD)

Common Name
Hexan-2-ol
Systematic Name
Hexan-2-ol
Synonyms
LM ID
LMFA05000467
Formula
C6H14O
Exact Mass
Calculate m/z
102.104465
Sum Composition
FOH 6:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actinidia chinensis (#3625)
Magnoliopsida (#3398)
Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O.,
J Agric Food Chem, 2002
Pubmed ID: 12207479

String Representations

InChiKey (Click to copy)
QNVRIHYSUZMSGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
SMILES (Click to copy)
CC(O)CCCC

Other Databases

HMDB ID
HMDB0061886
CHEBI ID
88370
PubChem CID
12297

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 121.15
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 1.84
Molar Refractivity 31.72

Admin

Created at
-
Updated at
28th Nov 2024