3,6,9,12-Tetraoxatetradeca-1,13-diene (CED0056947)

Record Information

Version

1.0

Creation Date

2016-05-22 04:59:29 UTC

Update Date

2026-08-18 02:38:19 UTC

Accession Number

CHEM018102

Identification

Common Name

3,6,9,12-Tetraoxatetradeca-1,13-diene

Class

Small Molecule

Description

3,6,9,12-Tetraoxatetradeca-1,13-diene is an organic compound with the formula C10H18O4 and an average molecular weight of 202.25 g/mol. 3,6,9,12-Tetraoxatetradeca-1,13-diene belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This compound has been identified in or released from five recorded sources. These include household items such as coins and household cleaning and consumer products, specifically non electric simulated smoking devices. Additionally, it is associated with electrical and electronic equipment, including magnets, electric hearing aids, and coils.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₄

Average Molecular Mass

202.250 g/mol

Monoisotopic Mass

202.121 g/mol

CAS Registry Number

765-12-8

IUPAC Name

3,6,9,12-tetraoxatetradeca-1,13-diene

Traditional Name

3,6,9,12-tetraoxatetradeca-1,13-diene

SMILES

C=COCCOCCOCCOC=C

InChI Identifier

InChI=1S/C10H18O4/c1-3-11-5-7-13-9-10-14-8-6-12-4-2/h3-4H,1-2,5-10H2

InChI Key

CYIGRWUIQAVBFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.89 g/L	ALOGPS
logP	1.21	ALOGPS
logP	0.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	53.53 m³·mol⁻¹	ChemAxon
Polarizability	23.15 Å³	ChemAxon
Number of Rings	0	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	splash10-0udi-2390000000-3200d3f44ee466919a6f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfs-7940000000-4bc2812a6f6268eaa102	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0592-9100000000-a357dd637c41d020df52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4290000000-d40fe58bb214f44ba1e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-9640000000-f21db27faa70244a8695	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-455738160ee79af0e1d6	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
8996.0	Log mg/kg	[5100:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
508	Coils	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
571	Coins	Household items	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	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	Mitochondrial 2-oxodicarboxylate carrier	Q9BQT8	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Neutrophil cytosol factor 1	P14598	Humans	Predicted (SEA)	803.482
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	17.8275
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	7642.15
Click to view 3D structure	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	13.1565
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	13.1565
Click to view 3D structure	Transcriptional enhancer factor TEF-5	Q99594	Humans	Predicted (SEA)	4709.64
Click to view 3D structure	Histamine H3 receptor	Q9JI35	Cavia porcellus	Predicted (SEA)	7513.15
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7781.89
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	7776.9
Click to view 3D structure	Lanosterol synthase	P48449	Humans	Predicted (SEA)	3535.52
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	7778.54
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7781.57
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7782.04
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7781.42
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	3005.52
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	4777.22
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	7777.84
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7782.74
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	7780.56
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	7781.03
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7775.97
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	7778.54
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7782.2
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7782.59