Structure Database (LMSD)

Common Name
2,2,4-Trimethylhexane
Systematic Name
2,2,4-Trimethylhexane
Synonyms
LM ID
LMFA11000333
Formula
C9H20
Exact Mass
Calculate m/z
128.1565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhyparobia maderae (#36963)
Insecta (#50557)
Allomonal secretions in cockroaches.,
J Chem Ecol, 1983
Pubmed ID: 24408627

String Representations

InChiKey (Click to copy)
AFTPEBDOGXRMNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
SMILES (Click to copy)
CC(C)(C)CC(C)CC

Other Databases

CHEBI ID
187668
PubChem CID
28022

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 164.26
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.47
Molar Refractivity 43.53

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Created at
-
Updated at
11th Jun 2025