Structure Database (LMSD)

Common Name
3-Methyl-2-buten-1-ol
Systematic Name
3-Methyl-2-buten-1-ol
Synonyms
LM ID
LMFA05000106
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
Bactrocera visenda (#1355906)
Insecta (#50557)
Chemistry of fruit flies: Glandular secretion ofBactrocera (Polistomimetes) visenda (Hardy),
J Chem Ecol, 1992

String Representations

InChiKey (Click to copy)
ASUAYTHWZCLXAN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
SMILES (Click to copy)
OC/C=C(\C)/C

Other Databases

Wikipedia
3-Methyl-2-buten-1-ol
KEGG ID
C01390
HMDB ID
HMDB0030124
CHEBI ID
16019
PubChem CID
11173
PDB ID
P1W

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
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

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Created at
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Updated at
28th Nov 2024