Structure Database (LMSD)

Common Name
3-Methyl-3-buten-1-ol
Systematic Name
3-Methyl-3-buten-1-ol
Synonyms
LM ID
LMFA05000107
Formula
C5H10O
Exact Mass
Calculate m/z
86.073165
Sum Composition
FOH 5:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona montana (#49857)
Magnoliopsida (#3398)
Volatile Components of Wild Soursop (Annona montanaMacf.) Fruit,
J Essen Oil Res, 2002

String Representations

InChiKey (Click to copy)
CPJRRXSHAYUTGL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
SMILES (Click to copy)
OCCC(C)=C

Other Databases

HMDB ID
HMDB0030126
CHEBI ID
62898
PubChem CID
12988

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 101.21
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 1.23
Molar Refractivity 27.01

Admin

Created at
-
Updated at
27th Jan 2025