1,1-DIMETHOXYETHANE (CED0022514)

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:38 UTC

Update Date

2026-08-22 15:30:32 UTC

Accession Number

CHEM005387

Identification

Common Name

1,1-DIMETHOXYETHANE

Class

Small Molecule

Description

1,1-DIMETHOXYETHANE is an organic oxygen compound with the formula C4H10O2 and an average molecular weight of 90.12 g/mol. 1,1-DIMETHOXYETHANE belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It has been identified in 20 recorded sources across various categories. Within electrical and electronic equipment, it is found in discharge lamps, electric switches, antennas, coils, and conductors or conductive bodies characterised by the conductive materials. It is also present in household items such as coins. In the realm of household cleaning and consumer products, 1,1-DIMETHOXYETHANE is associated with soap dispensers, soap detergents, bleaching agents, cigar cigarettes, and perfumes within detergents and soaps. Additionally, the compound is released from sources related to food, food processing, and cookware, specifically during the preparation of wine or sparkling wine, food preservation, and fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethyl acetal	MeSH
1,1'-Dimethoxyetiane	HMDB
1,1-Dimethoxy-ethane	HMDB
1,1-Dimethoxyethane, 9ci	HMDB
3-Methyl-2,4-dioxapentane	HMDB
Acetaldehyde dimethyl acetal	HMDB
Acetaldehyde methyl acetal	HMDB
Acetaldehyde, dimethyl acetal	HMDB
CH3CH(OCH3)2	HMDB
Dimethoxy-ethane	HMDB
Dimethoxyethane	HMDB
Dimethyl aldehyde	HMDB
Dimethylacetal	HMDB
Ethylidene dimethyl ether	HMDB
FEMA 3426	HMDB
Methyl formyl	HMDB

Chemical Formula

C₄H₁₀O₂

Average Molecular Mass

90.121 g/mol

Monoisotopic Mass

90.068 g/mol

CAS Registry Number

534-15-6

IUPAC Name

1,1-dimethoxyethane

Traditional Name

1,1-dimethoxyethane

SMILES

COC(C)OC

InChI Identifier

InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3

InChI Key

SPEUIVXLLWOEMJ-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	167 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.42	ChemAxon
logS	0.27	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	2	ChemAxon
Refractivity	23.71 m³·mol⁻¹	ChemAxon
Polarizability	10.03 Å³	ChemAxon
Number of Rings	0	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
GC-MS	GC-MS Spectrum	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00pi-9000000000-f08d7649704a8ec91f92	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-057i-9000000000-019e56cda5254c65a162	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a6r-9000000000-888c99470f47c81f0c57	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00pi-9000000000-f08d7649704a8ec91f92	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-057i-9000000000-019e56cda5254c65a162	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a6r-9000000000-888c99470f47c81f0c57	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a6u-9000000000-3b044e6cbb8147c68b4c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-a0e8c80a141449ffcb9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-5bbd415d55679125daf0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bvj-9000000000-b5bd7e49d4c2dbc2434a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9000000000-3058aea0d237635b1cb3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9000000000-e1c94a4193cc865e5756	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-1f55d3a42e00b2209993	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-340480b68bb2f63278be	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ef10a134ffbf21cf722e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ac4263738ba2495e24a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-bee1fb38becf8cb2b650	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-f43dd22bdc416949b1e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-e7e060eccffcac225ca8	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
5006.0	Log mg/kg	[2800:8900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
571	Coins	Household items	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
639	Degreasing Leather	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	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	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	2649.05
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	6525.87
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	7169.99
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7667.53
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	6282.67
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	7665.5
Click to view 3D structure	Trace amine-associated receptor 1	Q8HZ64	Macaca mulatta	Predicted (SEA)	1005.11
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7751.29
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7750.82
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7652.34
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7609.76
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	1583.14
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	21.4864
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	7580.49
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7760.48
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7734.16
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7688.31
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7756.35
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7761.33
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	7430.32
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	6953.96
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	7749.19
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	7647.13
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	7646.27
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	7580.8