Structure Database (LMSD)

OH
Common Name
3-methyl-3-Pentanol
Systematic Name
3-methyl-3-Pentanol
Synonyms
LM ID
LMFA05000537
Formula
C6H14O
Exact Mass
Calculate m/z
102.104465
Sum Composition
FOH 6:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

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

String Representations

InChiKey (Click to copy)
FRDAATYAJDYRNW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
SMILES (Click to copy)
C(C)C(C)(O)CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nostoc sp. (#1180)
Separation and identification of hydrocarbons and other volatile compounds from cultured blue-green alga Nostoc sp. by gas chromatography-mass spectrometry using serially coupled capillary columns with consecutive nonpolar and semipolar stationary phases.,
J Chromatogr A, 1999
Pubmed ID: 10596980

Other Databases

PubChem CID
6493

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
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
-