Structure Database (LMSD)

Common Name
Heptane
Systematic Name
Heptane
Synonyms
LM ID
LMFA11000575
Status
Active
Exact Mass
Calculate m/z
100.1252
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
IMNFDUFMRHMDMM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
SMILES (Click to copy)
CCCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 129.66
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 2.98
Molar Refractivity 34.43

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Created at
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Updated at
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