Structure Database (LMSD)

Common Name
3-Methylbutan-1-ol
Systematic Name
3-Methylbutan-1-ol
Synonyms
LM ID
LMFA05000108
Formula
C5H12O
Exact Mass
Calculate m/z
88.088815
Sum Composition
FOH 5:0
Status
Active
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aster scaber (#385370)
Magnoliopsida (#3398)
Volatile compounds isolated from edible Korean chamchwi (Aster scaber Thunb),
J Agric Food Chem, 1993

String Representations

InChiKey (Click to copy)
PHTQWCKDNZKARW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
SMILES (Click to copy)
OCCC(C)C

Other Databases

KEGG ID
C07328
HMDB ID
HMDB0006007
CHEBI ID
15837
PubChem CID
31260

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 103.85
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 1.31
Molar Refractivity 27.03

Admin

Created at
-
Updated at
11th Dec 2024