1,2,4,5,7,8-Hexoxonane, 3,6,9-triethyl-3,6,9-trimethyl- (CED0180654)

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:53 UTC

Update Date

2026-08-18 20:59:06 UTC

Accession Number

CHEM011158

Identification

Common Name

1,2,4,5,7,8-Hexoxonane, 3,6,9-triethyl-3,6,9-trimethyl-

Class

Small Molecule

Description

1,2,4,5,7,8-Hexoxonane, 3,6,9-triethyl-3,6,9-trimethyl- belongs to the organic peroxides, a subclass of organic oxides within the organic compounds. This organic oxygen compound has the formula C12H24O6 and an average molecular weight of 264.32 g/mol. In industrial applications, the compound serves as a catalyst and a chemical reaction regulator. It has been identified in two recorded sources: drinking water and water supply, as well as power cables found in electrical and electronic equipment. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄O₆

Average Molecular Mass

264.318 g/mol

Monoisotopic Mass

264.157 g/mol

CAS Registry Number

24748-23-0

IUPAC Name

3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane

Traditional Name

3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane

SMILES

CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1

InChI Identifier

InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3

InChI Key

KVWLLOIEGKLBPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Organic peroxides

Direct Parent

Dialkyl peroxides

Alternative Parents

Substituents

Dialkyl peroxide
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	3.5	ALOGPS
logP	4.09	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.8 m³·mol⁻¹	ChemAxon
Polarizability	27.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1090000000-5b6c124d57de4943efec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1090000000-a92712675ab8e5a765a7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-493fdf063467d59e3ccf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-11870fa6632fca334bdf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-f29edf99e5443fa3ff3c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00l2-0090000000-5c346f4aa2f476ea2c21	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2630.0	Log mg/kg	[1500:4700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	168.621
Click to view 3D structure	Metallo-beta-lactamase VIM-2	D1MEN9	Pseudomonas aeruginosa	Predicted (SEA)	64.6927
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	60.8781
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	64.6149
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	72.8669
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	7662.54
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	7772.86
Click to view 3D structure	AP-4 complex subunit sigma-1	Q9Y587	Humans	Predicted (SEA)	2550.03
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7775.5
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7774.57
Click to view 3D structure	Transient receptor potential cation channel, subfamily V, member 3	E9PU00	Rattus norvegicus	Predicted (SEA)	503.295
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic	Q38854	Arabidopsis thaliana	Predicted (SEA)	2114.77
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7775.89
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	7772.23
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7775.74
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	7679.12
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7761.1
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7755.5
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	7772.08
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7777.92
Click to view 3D structure	Gasdermin-D	P57764	Humans	Predicted (SEA)	22.4984
Click to view 3D structure	Gasdermin-D	Q9D8T2	Mus musculus	Predicted (SEA)	22.4984
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	7588.2
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	7741.72
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7777.84