Structure Database (LMSD)

Common Name
3,5-Dimethylhexanal
Systematic Name
3,5-Dimethylhexanal
Synonyms
LM ID
LMFA06000124
Formula
C8H16O
Exact Mass
Calculate m/z
128.120115
Sum Composition
FAL 8:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
VWLITJGXNSANSN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-7(2)6-8(3)4-5-9/h5,7-8H,4,6H2,1-3H3
SMILES (Click to copy)
C(CC(C)CC(C)C)(=O)[H]

Other Databases

CHEBI ID
195852
PubChem CID
89226

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.26
Molar Refractivity 39.30

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Created at
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Updated at
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