Structure Database (LMSD)

Common Name
Heptan-3-ol
Systematic Name
Heptan-3-ol
Synonyms
LM ID
LMFA05000483
Formula
C7H16O
Exact Mass
Calculate m/z
116.120115
Sum Composition
FOH 7:0
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 Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Atta texana (#493209)
Insecta (#50557)
Isolation, identification, synthesis and biological activity of volatile compounds from the heads of Atta ants.,
J Insect Physiol, 1974
Pubmed ID: 4852600

String Representations

InChiKey (Click to copy)
RZKSECIXORKHQS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
SMILES (Click to copy)
CCC(O)CCCC

Other Databases

HMDB ID
HMDB0031481
CHEBI ID
179170
PubChem CID
11520

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 138.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.23
Molar Refractivity 36.33

Admin

Created at
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Updated at
11th Dec 2024