2,2,5,5-Tetramethyltetrahydrofuran (CED0028445)

Record Information

Version

1.0

Creation Date

2026-04-03 09:42:46 UTC

Update Date

2026-08-24 17:07:46 UTC

Accession Number

CHEM063302

Identification

Common Name

2,2,5,5-Tetramethyltetrahydrofuran

Class

Small Molecule

Description

2,2,5,5-Tetramethyltetrahydrofuran belongs to the tetrahydrofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the formula C8H16O1 and an average molecular weight of 128.22 g/mol. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₆O₁

Average Molecular Mass

128.215 g/mol

Monoisotopic Mass

128.120 g/mol

CAS Registry Number

15045-43-9

IUPAC Name

2,2,5,5-tetramethyloxolane

Traditional Name

2,2,5,5-tetramethyloxolane

SMILES

CC1(C)CCC(C)(C)O1

InChI Identifier

InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3

InChI Key

BBLDTXFLAHKYFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen 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	0.81 g/L	ALOGPS
logP	2.67	ALOGPS
logP	1.92	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.67 m³·mol⁻¹	ChemAxon
Polarizability	15.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
MS	MS Spectrum	Not Available	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
2673.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	14.6357
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	7262.55
Click to view 3D structure	Cytochrome c oxidase subunit NDUFA4	O00483	Humans	Predicted (SEA)	727.423
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	7722.56
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	5425.16
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	5806.0
Click to view 3D structure	Carbonic anhydrase 2	P27139	Rattus norvegicus	Predicted (SEA)	23.5883
Click to view 3D structure	Ras-related protein Rab-2A	P61019	Humans	Predicted (SEA)	1655.31
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	7586.25
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	7453.67
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P29373	Humans	Predicted (SEA)	1864.72
Click to view 3D structure	Nucleoside diphosphate phosphatase ENTPD5	O75356	Humans	Predicted (SEA)	625.129
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	7108.02
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	6930.37
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7779.47
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	6778.1
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	7319.54
Click to view 3D structure	PH domain leucine-rich repeat-containing protein phosphatase 1	O60346	Humans	Predicted (SEA)	371.263
Click to view 3D structure	Cytochrome P450 26A1	O43174	Humans	Predicted (SEA)	6639.53
Click to view 3D structure	Prostaglandin reductase 1	P97584	Rattus norvegicus	Predicted (SEA)	321.517
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	6660.94
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	2401.49
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	4925.91
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	4844.63