Structure Database (LMSD)

Common Name
delta4-hepten-2-ol
Systematic Name
4E-hepten-2-ol
Synonyms
LM ID
LMFA05000480
Formula
C7H14O
Exact Mass
Calculate m/z
114.104465
Sum Composition
FOH 7:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
KZUFTCBJDQXWOJ-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4+
SMILES (Click to copy)
CC(O)C/C=C/CC

Other Databases

CHEBI ID
195742
PubChem CID
5352825

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 135.81
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.01
Molar Refractivity 36.24

Admin

Created at
-
Updated at
1st Mar 2022