3,3'-[methylenebis(oxymethylene)]bisheptane (CED0174272)

Record Information

Version

1.0

Creation Date

2016-06-03 13:17:41 UTC

Update Date

2026-08-19 22:31:15 UTC

Accession Number

CHEM045448

Identification

Common Name

3,3'-[methylenebis(oxymethylene)]bisheptane

Class

Small Molecule

Description

3,3'-[methylenebis(oxymethylene)]bisheptane is an organic compound with the chemical formula C17H36O2 and an average molecular weight of 272.47 g/mol. 3,3'-[methylenebis(oxymethylene)]bisheptane belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this substance is utilized as a fragrance and a solvent. It has been identified in drinking water and water supply systems, where the recorded route of exposure is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₇H₃₆O₂

Average Molecular Mass

272.473 g/mol

Monoisotopic Mass

272.272 g/mol

CAS Registry Number

22174-70-5

IUPAC Name

2-ethyl-1-{[(2-ethylhexyl)oxy]methoxy}hexane

Traditional Name

2-ethyl-1-{[(2-ethylhexyl)oxy]methoxy}hexane

SMILES

CCCCC(CC)COCOCC(CC)CCCC

InChI Identifier

InChI=1S/C17H36O2/c1-5-9-11-16(7-3)13-18-15-19-14-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3

InChI Key

QPIWJVQXEMCELO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
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	5.7e-05 g/L	ALOGPS
logP	6.54	ALOGPS
logP	6.23	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	83.16 m³·mol⁻¹	ChemAxon
Polarizability	36.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0229-0960000000-91b0f2dd12b4cc0d0810	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-3910000000-20d22c7dcc2553996298	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r6-9200000000-d35bf4d3c769f6885012	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0590000000-06b8d3709db69726fba7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0096-1920000000-e89f1fb8094213b42df6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-9500000000-3272cd461476e5db7d38	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
7000.0	Log mg/kg	[3900:12000]	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
739	Inks	Paper, pulp & fiber products	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	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	17.3604
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	21.4864
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	131.721
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	128.763
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	334.596
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	9.03051
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	20.1629
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	493.486
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	1158.79
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	3163.64
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	35.2657
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	9.03051
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	4723.58
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	55.5065
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	35.8885
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	49.4343
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	658.293
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	1810.31
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	22.4984
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	3372.9
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	36.2777
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	21.4864
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	290.767
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	41.1044