Structure Database (LMSD)

Common Name
4-Methyl-1-pentanol
Systematic Name
4-Methyl-pentan-1-ol
Synonyms
LM ID
LMFA05000541
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]

Biological Context

4-methyl-1-Pentanol is a branched chain primary alcohol found in wine and produced during fermentation.1 As a volatile compound it is reported to have a nutty odor. It is also used in cosmetic compounds for its antimicrobial effects.2

This information has been provided by Cayman Chemical

References

1. Dekic, M.S., Radulovic, N., Randelovic, V.N., et al. Essential oils and diethyl ether extracts of Serbian Xeranthemum cylindraceum and X. annum: Chemical composition, antimicrobial activity, and chemotaxonomic implications. Chem. Biodivers. 12(9), 1378-1397 (2015).
2. Tsakiris, A., Koutinas, A.A., Psarianos, C., et al. A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl. Biochem. Biotechnol. 162(4), 1109-1121 (2010).

String Representations

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

Other Databases

HMDB ID
HMDB0059889
CHEBI ID
63910
PubChem CID
12296
Cayman ID
18446

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 1.70
Molar Refractivity 31.65

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Updated at
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